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

C35H52N4O7S — CID 59916619

IUPAC(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccoc1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C35H52N4O7S/c1-34(2,3)38-32(42)28-19-24-14-10-11-15-25(24)20-39(28)21-29(40)27(18-23-12-8-7-9-13-23)36-33(43)30(35(4,5)47(6,44)45)37-31(41)26-16-17-46-22-26/h7-9,12-13,16-17,22,24-25,27-30,40H,10-11,14-15,18-21H2,1-6H3,(H,36,43)(H,37,41)(H,38,42)/t24?,25?,27-,28-,29+,30+/m0/s1
InChIKeyVORVKEWPIWGKRI-UBQPRWROSA-N
MW672.89 g/mol
LogP3.09
Rot. Bonds12

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

(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59916619) has the molecular formula C35H52N4O7S and a molecular weight of 672.89 g/mol. Its IUPAC name is (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID59916619
Molecular FormulaC35H52N4O7S
Molecular Weight672.89 g/mol
Exact Mass672.36
IUPAC Name(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccoc1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C35H52N4O7S/c1-34(2,3)38-32(42)28-19-24-14-10-11-15-25(24)20-39(28)21-29(40)27(18-23-12-8-7-9-13-23)36-33(43)30(35(4,5)47(6,44)45)37-31(41)26-16-17-46-22-26/h7-9,12-13,16-17,22,24-25,27-30,40H,10-11,14-15,18-21H2,1-6H3,(H,36,43)(H,37,41)(H,38,42)/t24?,25?,27-,28-,29+,30+/m0/s1
InChIKeyVORVKEWPIWGKRI-UBQPRWROSA-N
XLogP3.09
TPSA158.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.89
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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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Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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 (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59916619) is (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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 (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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 (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccoc1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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 VORVKEWPIWGKRI-UBQPRWROSA-N. The full InChI is InChI=1S/C35H52N4O7S/c1-34(2,3)38-32(42)28-19-24-14-10-11-15-25(24)20-39(28)21-29(40)27(18-23-12-8-7-9-13-23)36-33(43)30(35(4,5)47(6,44)45)37-31(41)26-16-17-46-22-26/h7-9,12-13,16-17,22,24-25,27-30,40H,10-11,14-15,18-21H2,1-6H3,(H,36,43)(H,37,41)(H,38,42)/t24?,25?,27-,28-,29+,30+/m0/s1.
What are the key properties of (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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 672.89 g/mol, XLogP of 3.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-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 59916619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).