(1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid

C33H53N5O7S — CID 70334332

About (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid

(1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid (PubChem CID 70334332) has the molecular formula C33H53N5O7S and a molecular weight of 663.88 g/mol. Its IUPAC name is (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid
• PubChem CID: 70334332
• Molecular Formula: C33H53N5O7S
• Molecular Weight: 663.88 g/mol
• Exact Mass: 663.37
• IUPAC Name: (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid
• SMILES: CCCCCCCCC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)c1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H53N5O7S/c1-6-7-8-9-10-12-16-24-21-33(24,30(41)42)36-29(40)26-19-15-20-38(26)28(39)22-34-31(43)35-27(32(2,3)4)23-37(5)46(44,45)25-17-13-11-14-18-25/h11,13-14,17-18,24,26-27H,6-10,12,15-16,19-23H2,1-5H3,(H,36,40)(H,41,42)(H2,34,35,43)/t24?,26-,27?,33+/m0/s1
• InChIKey: UULKIWICNLBFEA-FSIGHANMSA-N
• XLogP: 3.72
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.88
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid (CID 70334332) is (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid is CCCCCCCCC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)c1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid?

The InChIKey is UULKIWICNLBFEA-FSIGHANMSA-N. The full InChI is InChI=1S/C33H53N5O7S/c1-6-7-8-9-10-12-16-24-21-33(24,30(41)42)36-29(40)26-19-15-20-38(26)28(39)22-34-31(43)35-27(32(2,3)4)23-37(5)46(44,45)25-17-13-11-14-18-25/h11,13-14,17-18,24,26-27H,6-10,12,15-16,19-23H2,1-5H3,(H,36,40)(H,41,42)(H2,34,35,43)/t24?,26-,27?,33+/m0/s1.

What are the key properties of (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid?

(1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid has a molecular weight of 663.88 g/mol, XLogP of 3.72, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70334332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).