(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-(pyridine-4-carbonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H56N6O6 — CID 11479555

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-(pyridine-4-carbonylamino)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-(pyridine-4-carbonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11479555) has the molecular formula C39H56N6O6 and a molecular weight of 704.91 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-(pyridine-4-carbonylamino)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-(pyridine-4-carbonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11479555
• Molecular Formula: C39H56N6O6
• Molecular Weight: 704.91 g/mol
• Exact Mass: 704.43
• 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-(pyridine-4-carbonylamino)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](NC(=O)c1ccncc1)C1(C)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C39H56N6O6/c1-8-18-41-34(49)29(46)26(21-23-12-13-23)42-33(48)28-27-25(38(27,5)6)22-45(28)36(51)31(37(2,3)4)44-35(50)30(39(7)16-10-9-11-17-39)43-32(47)24-14-19-40-20-15-24/h8,14-15,19-20,23,25-28,30-31H,1,9-13,16-18,21-22H2,2-7H3,(H,41,49)(H,42,48)(H,43,47)(H,44,50)/t25?,26?,27?,28-,30+,31+/m0/s1
• InChIKey: KSADYOJUNKWLTD-ZEAGVZIRSA-N
• XLogP: 3.32
• TPSA: 166.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.91
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(pyridine-4-carbonylamino)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-(pyridine-4-carbonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11479555) 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-(pyridine-4-carbonylamino)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-(pyridine-4-carbonylamino)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-(pyridine-4-carbonylamino)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](NC(=O)c1ccncc1)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-(pyridine-4-carbonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KSADYOJUNKWLTD-ZEAGVZIRSA-N. The full InChI is InChI=1S/C39H56N6O6/c1-8-18-41-34(49)29(46)26(21-23-12-13-23)42-33(48)28-27-25(38(27,5)6)22-45(28)36(51)31(37(2,3)4)44-35(50)30(39(7)16-10-9-11-17-39)43-32(47)24-14-19-40-20-15-24/h8,14-15,19-20,23,25-28,30-31H,1,9-13,16-18,21-22H2,2-7H3,(H,41,49)(H,42,48)(H,43,47)(H,44,50)/t25?,26?,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-(pyridine-4-carbonylamino)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-(pyridine-4-carbonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 704.91 g/mol, XLogP of 3.32, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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-(pyridine-4-carbonylamino)acetyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11479555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).