(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid

C38H57N9O9S — CID 10417972

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid (PubChem CID 10417972) has the molecular formula C38H57N9O9S and a molecular weight of 815.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid
• PubChem CID: 10417972
• Molecular Formula: C38H57N9O9S
• Molecular Weight: 815.99 g/mol
• Exact Mass: 815.40
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid
• SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc(CNS(C)(=O)=O)c1)C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C38H57N9O9S/c1-22(2)31(43-24(5)48)36(52)47-32(23(3)4)35(51)44-28(16-11-17-41-38(39)40)33(49)45-29(19-25-12-8-7-9-13-25)34(50)46-30(37(53)54)20-26-14-10-15-27(18-26)21-42-57(6,55)56/h7-10,12-15,18,22-23,28-32,42H,11,16-17,19-21H2,1-6H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)(H,47,52)(H,53,54)(H4,39,40,41)/t28-,29-,30-,31-,32-/m0/s1
• InChIKey: JOKFHHCISZMBJX-XDIGFQIYSA-N
• XLogP: -0.58
• TPSA: 293.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.99
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid (CID 10417972) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc(CNS(C)(=O)=O)c1)C(=O)O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid?

The InChIKey is JOKFHHCISZMBJX-XDIGFQIYSA-N. The full InChI is InChI=1S/C38H57N9O9S/c1-22(2)31(43-24(5)48)36(52)47-32(23(3)4)35(51)44-28(16-11-17-41-38(39)40)33(49)45-29(19-25-12-8-7-9-13-25)34(50)46-30(37(53)54)20-26-14-10-15-27(18-26)21-42-57(6,55)56/h7-10,12-15,18,22-23,28-32,42H,11,16-17,19-21H2,1-6H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)(H,47,52)(H,53,54)(H4,39,40,41)/t28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid has a molecular weight of 815.99 g/mol, XLogP of -0.58, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[3-(methanesulfonamidomethyl)phenyl]propanoic acid is sourced from PubChem (CID 10417972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).