N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide

C41H55N5O4 — CID 515888

IUPACN-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCCC1
InChIInChI=1S/C41H55N5O4/c1-41(2,3)45-39(49)35-24-30-18-9-10-19-31(30)25-46(35)26-36(47)34(23-27-13-5-4-6-14-27)43-40(50)37(29-16-7-8-17-29)44-38(48)33-22-21-28-15-11-12-20-32(28)42-33/h4-6,11-15,20-22,29-31,34-37,47H,7-10,16-19,23-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t30-,31+,34-,35-,36+,37-/m0/s1
InChIKeyZVSTVGCGZDZJQW-SPIMXWGGSA-N
MW681.92 g/mol
LogP5.41
Rot. Bonds11

About N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide

N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide (PubChem CID 515888) has the molecular formula C41H55N5O4 and a molecular weight of 681.92 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide
PubChem CID515888
Molecular FormulaC41H55N5O4
Molecular Weight681.92 g/mol
Exact Mass681.43
IUPAC NameN-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCCC1
InChIInChI=1S/C41H55N5O4/c1-41(2,3)45-39(49)35-24-30-18-9-10-19-31(30)25-46(35)26-36(47)34(23-27-13-5-4-6-14-27)43-40(50)37(29-16-7-8-17-29)44-38(48)33-22-21-28-15-11-12-20-32(28)42-33/h4-6,11-15,20-22,29-31,34-37,47H,7-10,16-19,23-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t30-,31+,34-,35-,36+,37-/m0/s1
InChIKeyZVSTVGCGZDZJQW-SPIMXWGGSA-N
XLogP5.41
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide?
The IUPAC name of N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide (CID 515888) is N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCCC1.
What is the InChIKey of N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide?
The InChIKey is ZVSTVGCGZDZJQW-SPIMXWGGSA-N. The full InChI is InChI=1S/C41H55N5O4/c1-41(2,3)45-39(49)35-24-30-18-9-10-19-31(30)25-46(35)26-36(47)34(23-27-13-5-4-6-14-27)43-40(50)37(29-16-7-8-17-29)44-38(48)33-22-21-28-15-11-12-20-32(28)42-33/h4-6,11-15,20-22,29-31,34-37,47H,7-10,16-19,23-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t30-,31+,34-,35-,36+,37-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide?
N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide has a molecular weight of 681.92 g/mol, XLogP of 5.41, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide is sourced from PubChem (CID 515888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).