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

C37H55ClN4O5S — CID 70151234

IUPAC(4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NCc1cccc(Cl)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C37H55ClN4O5S/c1-36(2,3)41-34(44)31-21-27-16-10-11-17-28(27)23-42(31)24-32(43)30(20-25-13-8-7-9-14-25)40-35(45)33(37(4,5)48(6,46)47)39-22-26-15-12-18-29(38)19-26/h7-9,12-15,18-19,27-28,30-33,39,43H,10-11,16-17,20-24H2,1-6H3,(H,40,45)(H,41,44)/t27-,28+,30?,31?,32?,33+/m0/s1
InChIKeyWUGWLWCIVLQNQV-OTTGDQATSA-N
MW703.39 g/mol
LogP4.51
Rot. Bonds13

About (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 70151234) has the molecular formula C37H55ClN4O5S and a molecular weight of 703.39 g/mol. Its IUPAC name is (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID70151234
Molecular FormulaC37H55ClN4O5S
Molecular Weight703.39 g/mol
Exact Mass702.36
IUPAC Name(4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NCc1cccc(Cl)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C37H55ClN4O5S/c1-36(2,3)41-34(44)31-21-27-16-10-11-17-28(27)23-42(31)24-32(43)30(20-25-13-8-7-9-14-25)40-35(45)33(37(4,5)48(6,46)47)39-22-26-15-12-18-29(38)19-26/h7-9,12-15,18-19,27-28,30-33,39,43H,10-11,16-17,20-24H2,1-6H3,(H,40,45)(H,41,44)/t27-,28+,30?,31?,32?,33+/m0/s1
InChIKeyWUGWLWCIVLQNQV-OTTGDQATSA-N
XLogP4.51
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.39
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916627
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
(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
(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
(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-(methylamino)-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890726
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 70151234) is (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NCc1cccc(Cl)c1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WUGWLWCIVLQNQV-OTTGDQATSA-N. The full InChI is InChI=1S/C37H55ClN4O5S/c1-36(2,3)41-34(44)31-21-27-16-10-11-17-28(27)23-42(31)24-32(43)30(20-25-13-8-7-9-14-25)40-35(45)33(37(4,5)48(6,46)47)39-22-26-15-12-18-29(38)19-26/h7-9,12-15,18-19,27-28,30-33,39,43H,10-11,16-17,20-24H2,1-6H3,(H,40,45)(H,41,44)/t27-,28+,30?,31?,32?,33+/m0/s1.
What are the key properties of (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 703.39 g/mol, XLogP of 4.51, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70151234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).