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

C36H60N6O6S — CID 59916539

IUPAC(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCN1CCN(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)CC1
InChIInChI=1S/C36H60N6O6S/c1-35(2,3)39-32(44)29-22-26-15-11-12-16-27(26)23-42(29)24-30(43)28(21-25-13-9-8-10-14-25)37-33(45)31(36(4,5)49(7,47)48)38-34(46)41-19-17-40(6)18-20-41/h8-10,13-14,26-31,43H,11-12,15-24H2,1-7H3,(H,37,45)(H,38,46)(H,39,44)/t26-,27+,28-,29-,30+,31+/m0/s1
InChIKeyYNKWIGKXYAWPAE-DJJGFCJYSA-N
MW704.98 g/mol
LogP2.02
Rot. Bonds11

About (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-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)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59916539) has the molecular formula C36H60N6O6S and a molecular weight of 704.98 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-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)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID59916539
Molecular FormulaC36H60N6O6S
Molecular Weight704.98 g/mol
Exact Mass704.43
IUPAC Name(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCN1CCN(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)CC1
InChIInChI=1S/C36H60N6O6S/c1-35(2,3)39-32(44)29-22-26-15-11-12-16-27(26)23-42(29)24-30(43)28(21-25-13-9-8-10-14-25)37-33(45)31(36(4,5)49(7,47)48)38-34(46)41-19-17-40(6)18-20-41/h8-10,13-14,26-31,43H,11-12,15-24H2,1-7H3,(H,37,45)(H,38,46)(H,39,44)/t26-,27+,28-,29-,30+,31+/m0/s1
InChIKeyYNKWIGKXYAWPAE-DJJGFCJYSA-N
XLogP2.02
TPSA151.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.98
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-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)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-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)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59916539) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-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)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-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)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CN1CCN(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)CC1.
What is the InChIKey of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YNKWIGKXYAWPAE-DJJGFCJYSA-N. The full InChI is InChI=1S/C36H60N6O6S/c1-35(2,3)39-32(44)29-22-26-15-11-12-16-27(26)23-42(29)24-30(43)28(21-25-13-9-8-10-14-25)37-33(45)31(36(4,5)49(7,47)48)38-34(46)41-19-17-40(6)18-20-41/h8-10,13-14,26-31,43H,11-12,15-24H2,1-7H3,(H,37,45)(H,38,46)(H,39,44)/t26-,27+,28-,29-,30+,31+/m0/s1.
What are the key properties of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-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)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 704.98 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 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)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59916539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).