(1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H52N6O7S — CID 70331803

About (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70331803) has the molecular formula C31H52N6O7S and a molecular weight of 652.86 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70331803
• Molecular Formula: C31H52N6O7S
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.36
• IUPAC Name: (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC)NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C31H52N6O7S/c1-8-15-32-28(40)26(38)22(9-2)33-27(39)25-21-16-20(21)17-37(25)29(41)24(19-13-11-10-12-14-19)35-30(42)34-23(31(3,4)5)18-36(6)45(7,43)44/h8,19-25H,1,9-18H2,2-7H3,(H,32,40)(H,33,39)(H2,34,35,42)/t20-,21-,22?,23+,24-,25-/m0/s1
• InChIKey: VLNUYEYEWVRTQE-SPFAOSLHSA-N
• XLogP: 1.15
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	1.15
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 (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70331803) is (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC)NC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is VLNUYEYEWVRTQE-SPFAOSLHSA-N. The full InChI is InChI=1S/C31H52N6O7S/c1-8-15-32-28(40)26(38)22(9-2)33-27(39)25-21-16-20(21)17-37(25)29(41)24(19-13-11-10-12-14-19)35-30(42)34-23(31(3,4)5)18-36(6)45(7,43)44/h8,19-25H,1,9-18H2,2-7H3,(H,32,40)(H,33,39)(H2,34,35,42)/t20-,21-,22?,23+,24-,25-/m0/s1.

What are the key properties of (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 652.86 g/mol, XLogP of 1.15, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70331803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).