1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide

C40H46N4O4 — CID 71454734

IUPAC1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c3ccccn3)c(=O)n(C3CCCC3)c1)CC1(CCC1)O2
InChIInChI=1S/C40H46N4O4/c1-2-27-16-17-37-31(21-27)35(24-40(48-37)18-10-19-40)42-25-36(45)34(22-28-11-4-3-5-12-28)43-38(46)29-23-32(33-15-8-9-20-41-33)39(47)44(26-29)30-13-6-7-14-30/h3-5,8-9,11-12,15-17,20-21,23,26,30,34-36,42,45H,2,6-7,10,13-14,18-19,22,24-25H2,1H3,(H,43,46)/t34-,35-,36+/m0/s1
InChIKeyWRITUJLAWAHZDW-QGBCWPEESA-N
MW646.83 g/mol
LogP6.33
Rot. Bonds11

About 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide

1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide (PubChem CID 71454734) has the molecular formula C40H46N4O4 and a molecular weight of 646.83 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide
PubChem CID71454734
Molecular FormulaC40H46N4O4
Molecular Weight646.83 g/mol
Exact Mass646.35
IUPAC Name1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c3ccccn3)c(=O)n(C3CCCC3)c1)CC1(CCC1)O2
InChIInChI=1S/C40H46N4O4/c1-2-27-16-17-37-31(21-27)35(24-40(48-37)18-10-19-40)42-25-36(45)34(22-28-11-4-3-5-12-28)43-38(46)29-23-32(33-15-8-9-20-41-33)39(47)44(26-29)30-13-6-7-14-30/h3-5,8-9,11-12,15-17,20-21,23,26,30,34-36,42,45H,2,6-7,10,13-14,18-19,22,24-25H2,1H3,(H,43,46)/t34-,35-,36+/m0/s1
InChIKeyWRITUJLAWAHZDW-QGBCWPEESA-N
XLogP6.33
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide (CID 71454734) is 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c3ccccn3)c(=O)n(C3CCCC3)c1)CC1(CCC1)O2.
What is the InChIKey of 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide?
The InChIKey is WRITUJLAWAHZDW-QGBCWPEESA-N. The full InChI is InChI=1S/C40H46N4O4/c1-2-27-16-17-37-31(21-27)35(24-40(48-37)18-10-19-40)42-25-36(45)34(22-28-11-4-3-5-12-28)43-38(46)29-23-32(33-15-8-9-20-41-33)39(47)44(26-29)30-13-6-7-14-30/h3-5,8-9,11-12,15-17,20-21,23,26,30,34-36,42,45H,2,6-7,10,13-14,18-19,22,24-25H2,1H3,(H,43,46)/t34-,35-,36+/m0/s1.
What are the key properties of 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide?
1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide has a molecular weight of 646.83 g/mol, XLogP of 6.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-5-pyridin-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 71454734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).