2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid

C27H43N5O10S2 — CID 70049482

About 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid

2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid (PubChem CID 70049482) has the molecular formula C27H43N5O10S2 and a molecular weight of 661.80 g/mol. Its IUPAC name is 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid
• PubChem CID: 70049482
• Molecular Formula: C27H43N5O10S2
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.25
• IUPAC Name: 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid
• SMILES: CS(=O)(=O)Nc1cccc(C[C@H](NC(=O)C2(CC(CNC(=O)[C@H](CCCCN)NS(C)(=O)=O)C(=O)O)CCCC2)C(=O)O)c1
• InChI: InChI=1S/C27H43N5O10S2/c1-43(39,40)31-20-9-7-8-18(14-20)15-22(25(36)37)30-26(38)27(11-4-5-12-27)16-19(24(34)35)17-29-23(33)21(10-3-6-13-28)32-44(2,41)42/h7-9,14,19,21-22,31-32H,3-6,10-13,15-17,28H2,1-2H3,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t19?,21-,22-/m0/s1
• InChIKey: HMUTVVQBUBJZRJ-GFUWAVFVSA-N
• XLogP: -0.02
• TPSA: 251.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid?

The IUPAC name of 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid (CID 70049482) is 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid.

What is the SMILES notation for 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid?

The canonical SMILES for 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid is CS(=O)(=O)Nc1cccc(C[C@H](NC(=O)C2(CC(CNC(=O)[C@H](CCCCN)NS(C)(=O)=O)C(=O)O)CCCC2)C(=O)O)c1.

What is the InChIKey of 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid?

The InChIKey is HMUTVVQBUBJZRJ-GFUWAVFVSA-N. The full InChI is InChI=1S/C27H43N5O10S2/c1-43(39,40)31-20-9-7-8-18(14-20)15-22(25(36)37)30-26(38)27(11-4-5-12-27)16-19(24(34)35)17-29-23(33)21(10-3-6-13-28)32-44(2,41)42/h7-9,14,19,21-22,31-32H,3-6,10-13,15-17,28H2,1-2H3,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t19?,21-,22-/m0/s1.

What are the key properties of 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid?

2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid has a molecular weight of 661.80 g/mol, XLogP of -0.02, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]methyl]-3-[1-[[(1S)-1-carboxy-2-[3-(methanesulfonamido)phenyl]ethyl]carbamoyl]cyclopentyl]propanoic acid is sourced from PubChem (CID 70049482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).