2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid

C30H45N7O10S — CID 138632912

About 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid (PubChem CID 138632912) has the molecular formula C30H45N7O10S and a molecular weight of 695.80 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid
• PubChem CID: 138632912
• Molecular Formula: C30H45N7O10S
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.29
• IUPAC Name: 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid
• SMILES: C=CCOC(=O)NCCCCC(NC(=O)CCCCNC(N)=O)C(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C30H45N7O10S/c1-2-19-47-30(44)33-17-8-6-13-22(35-25(38)15-7-9-16-32-29(31)43)26(39)34-20-23(28(41)42)36-27(40)24-14-10-18-37(24)48(45,46)21-11-4-3-5-12-21/h2-5,11-12,22-24H,1,6-10,13-20H2,(H,33,44)(H,34,39)(H,35,38)(H,36,40)(H,41,42)(H3,31,32,43)
• InChIKey: XBZJLYLSBMVPHJ-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 255.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid?

The IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid (CID 138632912) is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid is C=CCOC(=O)NCCCCC(NC(=O)CCCCNC(N)=O)C(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.

What is the InChIKey of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid?

The InChIKey is XBZJLYLSBMVPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O10S/c1-2-19-47-30(44)33-17-8-6-13-22(35-25(38)15-7-9-16-32-29(31)43)26(39)34-20-23(28(41)42)36-27(40)24-14-10-18-37(24)48(45,46)21-11-4-3-5-12-21/h2-5,11-12,22-24H,1,6-10,13-20H2,(H,33,44)(H,34,39)(H,35,38)(H,36,40)(H,41,42)(H3,31,32,43).

What are the key properties of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid?

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid has a molecular weight of 695.80 g/mol, XLogP of -0.07, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 138632912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).