(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid

C26H36N4O9S — CID 10053981

About (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid

(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid (PubChem CID 10053981) has the molecular formula C26H36N4O9S and a molecular weight of 580.66 g/mol. Its IUPAC name is (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
• PubChem CID: 10053981
• Molecular Formula: C26H36N4O9S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.22
• IUPAC Name: (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCC(=O)N[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)O
• InChI: InChI=1S/C26H36N4O9S/c1-26(2,3)39-25(35)29-14-6-11-23(32)30-20(24(33)34)12-13-22(31)28-16-15-27-19-9-4-8-18-17(19)7-5-10-21(18)40(36,37)38/h4-5,7-10,20,27H,6,11-16H2,1-3H3,(H,28,31)(H,29,35)(H,30,32)(H,33,34)(H,36,37,38)/t20-/m0/s1
• InChIKey: KGAUJBGCIAAGOV-FQEVSTJZSA-N
• XLogP: 2.27
• TPSA: 200.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid?

The IUPAC name of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid (CID 10053981) is (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid.

What is the SMILES notation for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid?

The canonical SMILES for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid is CC(C)(C)OC(=O)NCCCC(=O)N[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)O.

What is the InChIKey of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid?

The InChIKey is KGAUJBGCIAAGOV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36N4O9S/c1-26(2,3)39-25(35)29-14-6-11-23(32)30-20(24(33)34)12-13-22(31)28-16-15-27-19-9-4-8-18-17(19)7-5-10-21(18)40(36,37)38/h4-5,7-10,20,27H,6,11-16H2,1-3H3,(H,28,31)(H,29,35)(H,30,32)(H,33,34)(H,36,37,38)/t20-/m0/s1.

What are the key properties of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid?

(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid has a molecular weight of 580.66 g/mol, XLogP of 2.27, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid is sourced from PubChem (CID 10053981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).