(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C40H52N4O7 — CID 515902

IUPAC(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-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)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1
InChIInChI=1S/C40H52N4O7/c1-40(2,3)43-37(47)31-20-26-13-7-8-14-27(26)22-44(31)23-33(46)30(19-25-11-5-4-6-12-25)41-39(49)36(28-17-18-50-24-28)42-38(48)35-21-32(45)29-15-9-10-16-34(29)51-35/h4-6,9-12,15-16,21,26-28,30-31,33,36,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,47)/t26-,27+,28-,30-,31-,33+,36-/m0/s1
InChIKeyPUWGCBYRYTWKFB-ARAYERICSA-N
MW700.88 g/mol
LogP3.81
Rot. Bonds11

About (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 515902) has the molecular formula C40H52N4O7 and a molecular weight of 700.88 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID515902
Molecular FormulaC40H52N4O7
Molecular Weight700.88 g/mol
Exact Mass700.38
IUPAC Name(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-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)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1
InChIInChI=1S/C40H52N4O7/c1-40(2,3)43-37(47)31-20-26-13-7-8-14-27(26)22-44(31)23-33(46)30(19-25-11-5-4-6-12-25)41-39(49)36(28-17-18-50-24-28)42-38(48)35-21-32(45)29-15-9-10-16-34(29)51-35/h4-6,9-12,15-16,21,26-28,30-31,33,36,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,47)/t26-,27+,28-,30-,31-,33+,36-/m0/s1
InChIKeyPUWGCBYRYTWKFB-ARAYERICSA-N
XLogP3.81
TPSA150.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.88
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 515902) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-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)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1.
What is the InChIKey of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PUWGCBYRYTWKFB-ARAYERICSA-N. The full InChI is InChI=1S/C40H52N4O7/c1-40(2,3)43-37(47)31-20-26-13-7-8-14-27(26)22-44(31)23-33(46)30(19-25-11-5-4-6-12-25)41-39(49)36(28-17-18-50-24-28)42-38(48)35-21-32(45)29-15-9-10-16-34(29)51-35/h4-6,9-12,15-16,21,26-28,30-31,33,36,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,47)/t26-,27+,28-,30-,31-,33+,36-/m0/s1.
What are the key properties of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 700.88 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 515902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).