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

C44H71N5O9S — CID 70672491

About (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672491) has the molecular formula C44H71N5O9S and a molecular weight of 846.14 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672491
• Molecular Formula: C44H71N5O9S
• Molecular Weight: 846.14 g/mol
• Exact Mass: 845.50
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-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(CS(=O)(=O)C(C)(C)COC3CCCCO3)CCCCC1)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C44H71N5O9S/c1-7-23-45-38(52)35(50)31(25-29-17-18-29)46-37(51)34-33-30(42(33,4)5)26-49(34)39(53)36(43(6)19-11-8-12-20-43)47-40(54)48-44(21-13-9-14-22-44)28-59(55,56)41(2,3)27-58-32-16-10-15-24-57-32/h7,29-34,36H,1,8-28H2,2-6H3,(H,45,52)(H,46,51)(H2,47,48,54)/t30-,31-,32?,33-,34-,36+/m0/s1
• InChIKey: PVSCBJMSVPKQBF-YJVFWETGSA-N
• XLogP: 4.70
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	846.14
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672491) is (1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-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(CS(=O)(=O)C(C)(C)COC3CCCCO3)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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is PVSCBJMSVPKQBF-YJVFWETGSA-N. The full InChI is InChI=1S/C44H71N5O9S/c1-7-23-45-38(52)35(50)31(25-29-17-18-29)46-37(51)34-33-30(42(33,4)5)26-49(34)39(53)36(43(6)19-11-8-12-20-43)47-40(54)48-44(21-13-9-14-22-44)28-59(55,56)41(2,3)27-58-32-16-10-15-24-57-32/h7,29-34,36H,1,8-28H2,2-6H3,(H,45,52)(H,46,51)(H2,47,48,54)/t30-,31-,32?,33-,34-,36+/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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 846.14 g/mol, XLogP of 4.70, 18 rotatable bonds, 4 hydrogen bond donors, and 9 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]-6,6-dimethyl-3-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[2-methyl-1-(oxan-2-yloxy)propan-2-yl]sulfonylmethyl]cyclohexyl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).