(1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C34H49N5O7S — CID 70320018

About (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 70320018) has the molecular formula C34H49N5O7S and a molecular weight of 671.86 g/mol. Its IUPAC name is (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 70320018
• Molecular Formula: C34H49N5O7S
• Molecular Weight: 671.86 g/mol
• Exact Mass: 671.34
• IUPAC Name: (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC(CN1Cc2ccccc2S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C(=O)O
• InChI: InChI=1S/C34H49N5O7S/c1-6-23-19-34(23,30(42)43)37-28(40)24-14-12-18-39(24)29(41)27(33(5)16-10-7-11-17-33)36-31(44)35-26(32(2,3)4)21-38-20-22-13-8-9-15-25(22)47(38,45)46/h6,8-9,13,15,23-24,26-27H,1,7,10-12,14,16-21H2,2-5H3,(H,37,40)(H,42,43)(H2,35,36,44)/t23?,24-,26?,27+,34+/m0/s1
• InChIKey: UUQZMRPSBLJAFS-JALBVQBYSA-N
• XLogP: 3.38
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.86
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 70320018) is (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC(CN1Cc2ccccc2S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is UUQZMRPSBLJAFS-JALBVQBYSA-N. The full InChI is InChI=1S/C34H49N5O7S/c1-6-23-19-34(23,30(42)43)37-28(40)24-14-12-18-39(24)29(41)27(33(5)16-10-7-11-17-33)36-31(44)35-26(32(2,3)4)21-38-20-22-13-8-9-15-25(22)47(38,45)46/h6,8-9,13,15,23-24,26-27H,1,7,10-12,14,16-21H2,2-5H3,(H,37,40)(H,42,43)(H2,35,36,44)/t23?,24-,26?,27+,34+/m0/s1.

What are the key properties of (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 671.86 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S)-1-[(2S)-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70320018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).