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

C39H52N4O6 — CID 515901

IUPAC(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C39H52N4O6/c1-24(2)35(41-37(47)34-21-31(44)28-17-11-12-18-33(28)49-34)38(48)40-29(19-25-13-7-6-8-14-25)32(45)23-43-22-27-16-10-9-15-26(27)20-30(43)36(46)42-39(3,4)5/h6-8,11-14,17-18,21,24,26-27,29-30,32,35,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,40,48)(H,41,47)(H,42,46)/t26-,27+,29-,30-,32+,35-/m0/s1
InChIKeyKECQKQUDKBXADS-YYOAKOJNSA-N
MW672.87 g/mol
LogP4.43
Rot. Bonds11

About (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]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)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 515901) has the molecular formula C39H52N4O6 and a molecular weight of 672.87 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]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)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID515901
Molecular FormulaC39H52N4O6
Molecular Weight672.87 g/mol
Exact Mass672.39
IUPAC Name(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C39H52N4O6/c1-24(2)35(41-37(47)34-21-31(44)28-17-11-12-18-33(28)49-34)38(48)40-29(19-25-13-7-6-8-14-25)32(45)23-43-22-27-16-10-9-15-26(27)20-30(43)36(46)42-39(3,4)5/h6-8,11-14,17-18,21,24,26-27,29-30,32,35,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,40,48)(H,41,47)(H,42,46)/t26-,27+,29-,30-,32+,35-/m0/s1
InChIKeyKECQKQUDKBXADS-YYOAKOJNSA-N
XLogP4.43
TPSA140.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.87
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]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)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]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)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 515901) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]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)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]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)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)[C@H](NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KECQKQUDKBXADS-YYOAKOJNSA-N. The full InChI is InChI=1S/C39H52N4O6/c1-24(2)35(41-37(47)34-21-31(44)28-17-11-12-18-33(28)49-34)38(48)40-29(19-25-13-7-6-8-14-25)32(45)23-43-22-27-16-10-9-15-26(27)20-30(43)36(46)42-39(3,4)5/h6-8,11-14,17-18,21,24,26-27,29-30,32,35,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,40,48)(H,41,47)(H,42,46)/t26-,27+,29-,30-,32+,35-/m0/s1.
What are the key properties of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]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)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 672.87 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 515901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).