(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

C34H56N4O6S — CID 70151026

IUPAC(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
SMILESCC(C)C(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C34H56N4O6S/c1-22(2)30(40)36-29(34(6,7)45(8,43)44)32(42)35-26(18-23-14-10-9-11-15-23)28(39)21-38-20-25-17-13-12-16-24(25)19-27(38)31(41)37-33(3,4)5/h9-11,14-15,22,24-29,39H,12-13,16-21H2,1-8H3,(H,35,42)(H,36,40)(H,37,41)/t24-,25+,26?,27?,28?,29+/m0/s1
InChIKeyXJDWGJOXKYENLJ-FFUSSXBWSA-N
MW648.91 g/mol
LogP2.83
Rot. Bonds12

About (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

(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 (PubChem CID 70151026) has the molecular formula C34H56N4O6S and a molecular weight of 648.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70151026
Molecular FormulaC34H56N4O6S
Molecular Weight648.91 g/mol
Exact Mass648.39
IUPAC Name(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
SMILESCC(C)C(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C34H56N4O6S/c1-22(2)30(40)36-29(34(6,7)45(8,43)44)32(42)35-26(18-23-14-10-9-11-15-23)28(39)21-38-20-25-17-13-12-16-24(25)19-27(38)31(41)37-33(3,4)5/h9-11,14-15,22,24-29,39H,12-13,16-21H2,1-8H3,(H,35,42)(H,36,40)(H,37,41)/t24-,25+,26?,27?,28?,29+/m0/s1
InChIKeyXJDWGJOXKYENLJ-FFUSSXBWSA-N
XLogP2.83
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.91
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-(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
(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
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
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(pyrrolidine-1-carbonylamino)butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916661
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(1-hydroxycyclopropanecarbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10211803

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is XJDWGJOXKYENLJ-FFUSSXBWSA-N. The full InChI is InChI=1S/C34H56N4O6S/c1-22(2)30(40)36-29(34(6,7)45(8,43)44)32(42)35-26(18-23-14-10-9-11-15-23)28(39)21-38-20-25-17-13-12-16-24(25)19-27(38)31(41)37-33(3,4)5/h9-11,14-15,22,24-29,39H,12-13,16-21H2,1-8H3,(H,35,42)(H,36,40)(H,37,41)/t24-,25+,26?,27?,28?,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 648.91 g/mol, XLogP of 2.83, 12 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-[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 is sourced from PubChem (CID 70151026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).