(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H63N5O7S — CID 58815116

About (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58815116) has the molecular formula C39H63N5O7S and a molecular weight of 746.03 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58815116
• Molecular Formula: C39H63N5O7S
• Molecular Weight: 746.03 g/mol
• Exact Mass: 745.44
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-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)NC1(CS(=O)(=O)C(C)(C)CC)CCCCC1)C1(C)CCCC1)C2(C)C
• InChI: InChI=1S/C39H63N5O7S/c1-8-21-40-33(47)30(45)27(22-25-15-16-25)41-32(46)29-28-26(37(28,5)6)23-44(29)34(48)31(38(7)17-13-14-18-38)42-35(49)43-39(19-11-10-12-20-39)24-52(50,51)36(3,4)9-2/h8,25-29,31H,1,9-24H2,2-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t26-,27?,28-,29-,31+/m0/s1
• InChIKey: BQUYETKBLMFNMB-VENMFIFVSA-N
• XLogP: 4.18
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.03
LogP ≤ 5	4.18
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 (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58815116) is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-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)NC1(CS(=O)(=O)C(C)(C)CC)CCCCC1)C1(C)CCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BQUYETKBLMFNMB-VENMFIFVSA-N. The full InChI is InChI=1S/C39H63N5O7S/c1-8-21-40-33(47)30(45)27(22-25-15-16-25)41-32(46)29-28-26(37(28,5)6)23-44(29)34(48)31(38(7)17-13-14-18-38)42-35(49)43-39(19-11-10-12-20-39)24-52(50,51)36(3,4)9-2/h8,25-29,31H,1,9-24H2,2-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t26-,27?,28-,29-,31+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 746.03 g/mol, XLogP of 4.18, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-[[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58815116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).