(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H53N7O6 — CID 70333129

About (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70333129) has the molecular formula C38H53N7O6 and a molecular weight of 703.89 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70333129
• Molecular Formula: C38H53N7O6
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.41
• IUPAC Name: (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C1(C)CCCCC1
• InChI: InChI=1S/C38H53N7O6/c1-3-16-41-36(50)31(46)27(19-23-12-13-23)42-35(49)30-26-20-25(26)22-45(30)37(51)32(38(2)14-8-5-9-15-38)44-34(48)29(24-10-6-4-7-11-24)43-33(47)28-21-39-17-18-40-28/h3,17-18,21,23-27,29-30,32H,1,4-16,19-20,22H2,2H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t25-,26-,27?,29-,30-,32+/m0/s1
• InChIKey: MJCGEGNARKEYEY-DFGHWRBVSA-N
• XLogP: 2.61
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70333129) is (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C1(C)CCCCC1.

What is the InChIKey of (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is MJCGEGNARKEYEY-DFGHWRBVSA-N. The full InChI is InChI=1S/C38H53N7O6/c1-3-16-41-36(50)31(46)27(19-23-12-13-23)42-35(49)30-26-20-25(26)22-45(30)37(51)32(38(2)14-8-5-9-15-38)44-34(48)29(24-10-6-4-7-11-24)43-33(47)28-21-39-17-18-40-28/h3,17-18,21,23-27,29-30,32H,1,4-16,19-20,22H2,2H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t25-,26-,27?,29-,30-,32+/m0/s1.

What are the key properties of (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 703.89 g/mol, XLogP of 2.61, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70333129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).