(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C42H59N7O6 — CID 46241458

IUPAC(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCCC[C@@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C42H59N7O6/c1-7-12-31(35(50)40(54)45-26(3)27-19-17-25(2)18-20-27)46-39(53)34-30-16-11-15-29(30)24-49(34)41(55)36(42(4,5)6)48-38(52)33(28-13-9-8-10-14-28)47-37(51)32-23-43-21-22-44-32/h17-23,26,28-31,33-34,36H,7-16,24H2,1-6H3,(H,45,54)(H,46,53)(H,47,51)(H,48,52)/t26-,29?,30?,31-,33-,34+,36-/m1/s1
InChIKeyDSJIBTGNBNIGIM-GQCKKOMDSA-N
MW757.98 g/mol
LogP4.35
Rot. Bonds14

About (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 46241458) has the molecular formula C42H59N7O6 and a molecular weight of 757.98 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID46241458
Molecular FormulaC42H59N7O6
Molecular Weight757.98 g/mol
Exact Mass757.45
IUPAC Name(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCCC[C@@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C42H59N7O6/c1-7-12-31(35(50)40(54)45-26(3)27-19-17-25(2)18-20-27)46-39(53)34-30-16-11-15-29(30)24-49(34)41(55)36(42(4,5)6)48-38(52)33(28-13-9-8-10-14-28)47-37(51)32-23-43-21-22-44-32/h17-23,26,28-31,33-34,36H,7-16,24H2,1-6H3,(H,45,54)(H,46,53)(H,47,51)(H,48,52)/t26-,29?,30?,31-,33-,34+,36-/m1/s1
InChIKeyDSJIBTGNBNIGIM-GQCKKOMDSA-N
XLogP4.35
TPSA179.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.98
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 46241458) is (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCC[C@@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccc(C)cc1.
What is the InChIKey of (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is DSJIBTGNBNIGIM-GQCKKOMDSA-N. The full InChI is InChI=1S/C42H59N7O6/c1-7-12-31(35(50)40(54)45-26(3)27-19-17-25(2)18-20-27)46-39(53)34-30-16-11-15-29(30)24-49(34)41(55)36(42(4,5)6)48-38(52)33(28-13-9-8-10-14-28)47-37(51)32-23-43-21-22-44-32/h17-23,26,28-31,33-34,36H,7-16,24H2,1-6H3,(H,45,54)(H,46,53)(H,47,51)(H,48,52)/t26-,29?,30?,31-,33-,34+,36-/m1/s1.
What are the key properties of (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 757.98 g/mol, XLogP of 4.35, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 46241458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).