(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

C34H54N4O7S — CID 10211803

IUPAC(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
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1(O)CC1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C34H54N4O7S/c1-32(2,3)37-29(40)26-19-23-14-10-11-15-24(23)20-38(26)21-27(39)25(18-22-12-8-7-9-13-22)35-30(41)28(33(4,5)46(6,44)45)36-31(42)34(43)16-17-34/h7-9,12-13,23-28,39,43H,10-11,14-21H2,1-6H3,(H,35,41)(H,36,42)(H,37,40)/t23-,24+,25-,26-,27+,28+/m0/s1
InChIKeyCQWLKGNSRAAMMX-MUJQFDPKSA-N
MW662.89 g/mol
LogP1.70
Rot. Bonds12

About (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

(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 (PubChem CID 10211803) has the molecular formula C34H54N4O7S and a molecular weight of 662.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10211803
Molecular FormulaC34H54N4O7S
Molecular Weight662.89 g/mol
Exact Mass662.37
IUPAC Name(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
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1(O)CC1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C34H54N4O7S/c1-32(2,3)37-29(40)26-19-23-14-10-11-15-24(23)20-38(26)21-27(39)25(18-22-12-8-7-9-13-22)35-30(41)28(33(4,5)46(6,44)45)36-31(42)34(43)16-17-34/h7-9,12-13,23-28,39,43H,10-11,14-21H2,1-6H3,(H,35,41)(H,36,42)(H,37,40)/t23-,24+,25-,26-,27+,28+/m0/s1
InChIKeyCQWLKGNSRAAMMX-MUJQFDPKSA-N
XLogP1.70
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.89
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 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-[[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1(O)CC1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is CQWLKGNSRAAMMX-MUJQFDPKSA-N. The full InChI is InChI=1S/C34H54N4O7S/c1-32(2,3)37-29(40)26-19-23-14-10-11-15-24(23)20-38(26)21-27(39)25(18-22-12-8-7-9-13-22)35-30(41)28(33(4,5)46(6,44)45)36-31(42)34(43)16-17-34/h7-9,12-13,23-28,39,43H,10-11,14-21H2,1-6H3,(H,35,41)(H,36,42)(H,37,40)/t23-,24+,25-,26-,27+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 662.89 g/mol, XLogP of 1.70, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10211803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).