(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H63N5O8S — CID 70672505

About (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672505) has the molecular formula C37H63N5O8S and a molecular weight of 738.00 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672505
• Molecular Formula: C37H63N5O8S
• Molecular Weight: 738.00 g/mol
• Exact Mass: 737.44
• IUPAC Name: (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)COC)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C37H63N5O8S/c1-11-13-17-25(28(43)31(45)38-20-12-2)39-30(44)27-26-24(36(26,8)9)21-42(27)32(46)29(34(3,4)5)40-33(47)41-37(18-15-14-16-19-37)23-51(48,49)35(6,7)22-50-10/h12,24-27,29H,2,11,13-23H2,1,3-10H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,25-,26-,27-,29+/m0/s1
• InChIKey: GJVAXYFTOUQYJE-HSGWZQNQSA-N
• XLogP: 3.27
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.00
LogP ≤ 5	3.27
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 (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672505) is (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)COC)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GJVAXYFTOUQYJE-HSGWZQNQSA-N. The full InChI is InChI=1S/C37H63N5O8S/c1-11-13-17-25(28(43)31(45)38-20-12-2)39-30(44)27-26-24(36(26,8)9)21-42(27)32(46)29(34(3,4)5)40-33(47)41-37(18-15-14-16-19-37)23-51(48,49)35(6,7)22-50-10/h12,24-27,29H,2,11,13-23H2,1,3-10H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,25-,26-,27-,29+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 738.00 g/mol, XLogP of 3.27, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).