(1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C43H59N7O6 — CID 70333708

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70333708) has the molecular formula C43H59N7O6 and a molecular weight of 769.99 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70333708
• Molecular Formula: C43H59N7O6
• Molecular Weight: 769.99 g/mol
• Exact Mass: 769.45
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)Cc1ccccc1C)C2(C)C
• InChI: InChI=1S/C43H59N7O6/c1-6-18-46-41(55)37(51)31(22-27-16-17-27)47-40(54)36-33-30(43(33,4)5)24-50(36)42(56)34(26(3)21-29-15-11-10-12-25(29)2)48-39(53)35(28-13-8-7-9-14-28)49-38(52)32-23-44-19-20-45-32/h6,10-12,15,19-20,23,26-28,30-31,33-37,51H,1,7-9,13-14,16-18,21-22,24H2,2-5H3,(H,46,55)(H,47,54)(H,48,53)(H,49,52)/t26?,30-,31?,33-,34-,35-,36-,37?/m0/s1
• InChIKey: ZZHCZIUMHWKPGA-JKTBHVERSA-N
• XLogP: 3.26
• TPSA: 182.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.99
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70333708) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)Cc1ccccc1C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ZZHCZIUMHWKPGA-JKTBHVERSA-N. The full InChI is InChI=1S/C43H59N7O6/c1-6-18-46-41(55)37(51)31(22-27-16-17-27)47-40(54)36-33-30(43(33,4)5)24-50(36)42(56)34(26(3)21-29-15-11-10-12-25(29)2)48-39(53)35(28-13-8-7-9-14-28)49-38(52)32-23-44-19-20-45-32/h6,10-12,15,19-20,23,26-28,30-31,33-37,51H,1,7-9,13-14,16-18,21-22,24H2,2-5H3,(H,46,55)(H,47,54)(H,48,53)(H,49,52)/t26?,30-,31?,33-,34-,35-,36-,37?/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 769.99 g/mol, XLogP of 3.26, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methyl-4-(2-methylphenyl)butanoyl]-N-[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70333708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).