(2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H56N6O7S — CID 11193485

About (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11193485) has the molecular formula C38H56N6O7S and a molecular weight of 740.97 g/mol. Its IUPAC name is (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11193485
• Molecular Formula: C38H56N6O7S
• Molecular Weight: 740.97 g/mol
• Exact Mass: 740.39
• IUPAC Name: (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1ccccn1)C1(C)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H56N6O7S/c1-8-19-40-33(47)29(45)25(21-23-15-16-23)41-32(46)28-27-24(37(27,5)6)22-44(28)35(49)31(36(2,3)4)42-34(48)30(38(7)17-11-9-12-18-38)43-52(50,51)26-14-10-13-20-39-26/h8,10,13-14,20,23-25,27-28,30-31,43H,1,9,11-12,15-19,21-22H2,2-7H3,(H,40,47)(H,41,46)(H,42,48)/t24?,25?,27?,28-,30+,31+/m0/s1
• InChIKey: YBZCFPDWQCJDJS-DBCUKEOWSA-N
• XLogP: 2.87
• TPSA: 183.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.97
LogP ≤ 5	2.87
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 (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11193485) is (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1ccccn1)C1(C)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YBZCFPDWQCJDJS-DBCUKEOWSA-N. The full InChI is InChI=1S/C38H56N6O7S/c1-8-19-40-33(47)29(45)25(21-23-15-16-23)41-32(46)28-27-24(37(27,5)6)22-44(28)35(49)31(36(2,3)4)42-34(48)30(38(7)17-11-9-12-18-38)43-52(50,51)26-14-10-13-20-39-26/h8,10,13-14,20,23-25,27-28,30-31,43H,1,9,11-12,15-19,21-22H2,2-7H3,(H,40,47)(H,41,46)(H,42,48)/t24?,25?,27?,28-,30+,31+/m0/s1.

What are the key properties of (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 740.97 g/mol, XLogP of 2.87, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyridin-2-ylsulfonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11193485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).