(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H52N6O7S — CID 70672531

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672531) has the molecular formula C32H52N6O7S and a molecular weight of 664.87 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672531
• Molecular Formula: C32H52N6O7S
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.36
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CN(C)CCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C32H52N6O7S/c1-8-14-33-26(40)21(39)17-34-27(41)24-23-20(31(23,5)6)18-38(24)28(42)25(30(2,3)4)35-29(43)36-32(12-10-9-11-13-32)22-19-37(7)15-16-46(22,44)45/h8,20,22-25H,1,9-19H2,2-7H3,(H,33,40)(H,34,41)(H2,35,36,43)/t20-,22+,23-,24-,25+/m0/s1
• InChIKey: JCDVWXXGFJWHFB-NWYALFIFSA-N
• XLogP: 0.60
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	0.60
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)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672531) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CN(C)CCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JCDVWXXGFJWHFB-NWYALFIFSA-N. The full InChI is InChI=1S/C32H52N6O7S/c1-8-14-33-26(40)21(39)17-34-27(41)24-23-20(31(23,5)6)18-38(24)28(42)25(30(2,3)4)35-29(43)36-32(12-10-9-11-13-32)22-19-37(7)15-16-46(22,44)45/h8,20,22-25H,1,9-19H2,2-7H3,(H,33,40)(H,34,41)(H2,35,36,43)/t20-,22+,23-,24-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 664.87 g/mol, XLogP of 0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-[(2R)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]cyclohexyl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).