Home > Compound List > Compound details
86125-48-6 molecular structure
click picture or here to close

N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-2-(naphthalene-2-sulfonamido)acetamide

ChemBase ID: 174964
Molecular Formular: C27H31N5O4S
Molecular Mass: 521.63114
Monoisotopic Mass: 521.2096755
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc(cc2)S(=O)(=O)NCC(=O)NC(C(=O)N1CCCCC1)Cc1ccc(cc1)C(=N)N
Canonical SMILES:
O=C(NC(C(=O)N1CCCCC1)Cc1ccc(cc1)C(=N)N)CNS(=O)(=O)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)
InChIKey:
XXTWZTPVNIYSJZ-UHFFFAOYSA-N

Cite this record

CBID:174964 http://www.chembase.cn/molecule-174964.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-2-(naphthalene-2-sulfonamido)acetamide
IUPAC Traditional name
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-2-(naphthalene-2-sulfonamido)acetamide
Synonyms
(+/-)-N-[1-[[4-(Aminoiminomethyl)phenyl]methyl]-2-oxo-2-(1-piperidinyl)ethyl]-2-[(2-naphthalenylsulfonyl)amino]acetamide
α-NAPAP
Thrombstop
Thromstop
Nα-(2-Naphthalenesulfonylglycyl)-4-amidino-D,L-phenylalaninepiperidide
CAS Number
86125-48-6
PubChem SID
164230874
PubChem CID
4406

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N359250 external link Add to cart
PubChem 4406 external link
Data Source Data ID Price
TRC
N359250 external link Add to cart Please log in.
Data Source Data ID
PubChem 4406 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.02981  H Acceptors
H Donor LogD (pH = 5.5) -0.6121197 
LogD (pH = 7.4) -0.48596027  Log P 1.407331 
Molar Refractivity 152.9939 cm3 Polarizability 56.49289 Å3
Polar Surface Area 145.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N359250 external link
A selective inhibitor of thrombins.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Svendsen, L., et al.: Thromb. Res., 34, 457 (1984)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle