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

C32H53N5O6S — CID 70151557

IUPAC(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)N(C(=O)CN)S(C)(=O)=O
InChIInChI=1S/C32H53N5O6S/c1-21(2)29(37(28(39)18-33)44(6,42)43)31(41)34-25(16-22-12-8-7-9-13-22)27(38)20-36-19-24-15-11-10-14-23(24)17-26(36)30(40)35-32(3,4)5/h7-9,12-13,21,23-27,29,38H,10-11,14-20,33H2,1-6H3,(H,34,41)(H,35,40)/t23-,24+,25-,26-,27+,29-/m0/s1
InChIKeyWMAJBGGQVZZFHT-LEZDBUMKSA-N
MW635.87 g/mol
LogP1.64
Rot. Bonds12

About (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 70151557) has the molecular formula C32H53N5O6S and a molecular weight of 635.87 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID70151557
Molecular FormulaC32H53N5O6S
Molecular Weight635.87 g/mol
Exact Mass635.37
IUPAC Name(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)N(C(=O)CN)S(C)(=O)=O
InChIInChI=1S/C32H53N5O6S/c1-21(2)29(37(28(39)18-33)44(6,42)43)31(41)34-25(16-22-12-8-7-9-13-22)27(38)20-36-19-24-15-11-10-14-23(24)17-26(36)30(40)35-32(3,4)5/h7-9,12-13,21,23-27,29,38H,10-11,14-20,33H2,1-6H3,(H,34,41)(H,35,40)/t23-,24+,25-,26-,27+,29-/m0/s1
InChIKeyWMAJBGGQVZZFHT-LEZDBUMKSA-N
XLogP1.64
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.87
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890700
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916483
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-(methylamino)-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890726
(4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[[(2R)-3-methyl-2-(2-methylpropanoylamino)-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70151026
(4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[[(2R)-2-[[(2R)-2-hydroxypropanoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70151090
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopropanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10283023
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890710
(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopentanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916675
(2S)-N-[(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]-2-aminobutanediamide
CID 10098023
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(2,2-dimethylpropylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916599
2-[3-[[2-(benzylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890824
2-[3-[(2-benzamido-3-methyl-3-methylsulfonylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890820

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 70151557) is (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-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-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)N(C(=O)CN)S(C)(=O)=O.
What is the InChIKey of (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WMAJBGGQVZZFHT-LEZDBUMKSA-N. The full InChI is InChI=1S/C32H53N5O6S/c1-21(2)29(37(28(39)18-33)44(6,42)43)31(41)34-25(16-22-12-8-7-9-13-22)27(38)20-36-19-24-15-11-10-14-23(24)17-26(36)30(40)35-32(3,4)5/h7-9,12-13,21,23-27,29,38H,10-11,14-20,33H2,1-6H3,(H,34,41)(H,35,40)/t23-,24+,25-,26-,27+,29-/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 635.87 g/mol, XLogP of 1.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[(2-aminoacetyl)-methylsulfonylamino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70151557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).