(3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C35H49N3O4 — CID 5479516

IUPAC(3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-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[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H49N3O4/c1-35(2,3)37-34(42)30-19-24-13-7-8-15-26(24)21-38(30)22-28(39)18-27(17-23-11-5-4-6-12-23)33(41)36-32-29-16-10-9-14-25(29)20-31(32)40/h4-6,9-12,14,16,24,26-28,30-32,39-40H,7-8,13,15,17-22H2,1-3H3,(H,36,41)(H,37,42)/t24-,26+,27+,28-,30-,31+,32-/m0/s1
InChIKeyZAAHWJMMDZYDIP-HRLYYARCSA-N
MW575.79 g/mol
LogP4.17
Rot. Bonds9

About (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 5479516) has the molecular formula C35H49N3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID5479516
Molecular FormulaC35H49N3O4
Molecular Weight575.79 g/mol
Exact Mass575.37
IUPAC Name(3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-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[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H49N3O4/c1-35(2,3)37-34(42)30-19-24-13-7-8-15-26(24)21-38(30)22-28(39)18-27(17-23-11-5-4-6-12-23)33(41)36-32-29-16-10-9-14-25(29)20-31(32)40/h4-6,9-12,14,16,24,26-28,30-32,39-40H,7-8,13,15,17-22H2,1-3H3,(H,36,41)(H,37,42)/t24-,26+,27+,28-,30-,31+,32-/m0/s1
InChIKeyZAAHWJMMDZYDIP-HRLYYARCSA-N
XLogP4.17
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.79
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

L 685434
CID 5464035
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-iodophenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479346
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-{[4-(2-hydroxyethyl)phenyl]methyl}-1-phenylpentan-2-yl]carbamate
CID 5479359
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-{[4-(3-hydroxypropyl)phenyl]methyl}-1-phenylpentan-2-yl]carbamate
CID 5479360
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-({4-[3-(morpholin-4-yl)propyl]phenyl}methyl)-1-phenylpentan-2-yl]carbamate
CID 5479364
N,N-Bis(2-hydroxy-1-indanyl)-2,6-diphenylmethyl-4-hydroxy-1,7-heptandiamide
CID 5482936
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
CID 449129
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenyl-5-[(2E)-3-phenylprop-2-en-1-yl]pentan-2-yl]carbamate
CID 5327540
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(2E)-3-{4-[2-(morpholin-4-yl)ethyl]phenyl}prop-2-en-1-yl]-1-phenylpentan-2-yl]carbamate
CID 5327542
tert-butyl N-[(2S,3S,5R)-5-[(4-fluorophenyl)methyl]-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479345
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-methylphenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479349
tert-butyl N-[(2S,3S,5R)-5-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479350

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 5479516) is (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-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[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZAAHWJMMDZYDIP-HRLYYARCSA-N. The full InChI is InChI=1S/C35H49N3O4/c1-35(2,3)37-34(42)30-19-24-13-7-8-15-26(24)21-38(30)22-28(39)18-27(17-23-11-5-4-6-12-23)33(41)36-32-29-16-10-9-14-25(29)20-31(32)40/h4-6,9-12,14,16,24,26-28,30-32,39-40H,7-8,13,15,17-22H2,1-3H3,(H,36,41)(H,37,42)/t24-,26+,27+,28-,30-,31+,32-/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 575.79 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 5479516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).