(2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid

C30H39N7O8S — CID 159874453

About (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid

(2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid (PubChem CID 159874453) has the molecular formula C30H39N7O8S and a molecular weight of 657.75 g/mol. Its IUPAC name is (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid
• PubChem CID: 159874453
• Molecular Formula: C30H39N7O8S
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.26
• IUPAC Name: (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid
• SMILES: [H]/N=C(\N)Cc1cc(NC(=O)CCCN)cc(C(=O)NCC(=O)CC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
• InChI: InChI=1S/C30H39N7O8S/c31-12-4-9-27(39)35-21-15-19(16-26(32)33)14-20(17-21)28(40)34-18-22(38)10-11-24(30(42)43)36-29(41)25-8-5-13-37(25)46(44,45)23-6-2-1-3-7-23/h1-3,6-7,14-15,17,24-25H,4-5,8-13,16,18,31H2,(H3,32,33)(H,34,40)(H,35,39)(H,36,41)(H,42,43)/t24-,25-/m0/s1
• InChIKey: NSSMQDHQBAUZKE-DQEYMECFSA-N
• XLogP: 0.34
• TPSA: 254.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid?

The IUPAC name of (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid (CID 159874453) is (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid.

What is the SMILES notation for (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid?

The canonical SMILES for (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid is [H]/N=C(\N)Cc1cc(NC(=O)CCCN)cc(C(=O)NCC(=O)CC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1.

What is the InChIKey of (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid?

The InChIKey is NSSMQDHQBAUZKE-DQEYMECFSA-N. The full InChI is InChI=1S/C30H39N7O8S/c31-12-4-9-27(39)35-21-15-19(16-26(32)33)14-20(17-21)28(40)34-18-22(38)10-11-24(30(42)43)36-29(41)25-8-5-13-37(25)46(44,45)23-6-2-1-3-7-23/h1-3,6-7,14-15,17,24-25H,4-5,8-13,16,18,31H2,(H3,32,33)(H,34,40)(H,35,39)(H,36,41)(H,42,43)/t24-,25-/m0/s1.

What are the key properties of (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid?

(2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid has a molecular weight of 657.75 g/mol, XLogP of 0.34, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[3-(4-aminobutanoylamino)-5-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 159874453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).