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

C39H61N5O7S — CID 70672523

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

(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672523) has the molecular formula C39H61N5O7S and a molecular weight of 744.01 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672523
• Molecular Formula: C39H61N5O7S
• Molecular Weight: 744.01 g/mol
• Exact Mass: 743.43
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(C3CCCCS3(=O)=O)CCCCC1)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C39H61N5O7S/c1-5-21-40-34(47)31(45)27(23-25-15-16-25)41-33(46)30-29-26(37(29,2)3)24-44(30)35(48)32(38(4)17-9-6-10-18-38)42-36(49)43-39(19-11-7-12-20-39)28-14-8-13-22-52(28,50)51/h5,25-30,32H,1,6-24H2,2-4H3,(H,40,47)(H,41,46)(H2,42,43,49)/t26-,27-,28?,29-,30-,32+/m0/s1
• InChIKey: VFPPXNVYNGKHIR-FPPSMUNVSA-N
• XLogP: 3.93
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.01
LogP ≤ 5	3.93
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-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672523) is (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(C3CCCCS3(=O)=O)CCCCC1)C1(C)CCCCC1)C2(C)C.

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

The InChIKey is VFPPXNVYNGKHIR-FPPSMUNVSA-N. The full InChI is InChI=1S/C39H61N5O7S/c1-5-21-40-34(47)31(45)27(23-25-15-16-25)41-33(46)30-29-26(37(29,2)3)24-44(30)35(48)32(38(4)17-9-6-10-18-38)42-36(49)43-39(19-11-7-12-20-39)28-14-8-13-22-52(28,50)51/h5,25-30,32H,1,6-24H2,2-4H3,(H,40,47)(H,41,46)(H2,42,43,49)/t26-,27-,28?,29-,30-,32+/m0/s1.

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

(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 744.01 g/mol, XLogP of 3.93, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).