2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C38H55N11O10S — CID 11377937

About 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 11377937) has the molecular formula C38H55N11O10S and a molecular weight of 857.99 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• PubChem CID: 11377937
• Molecular Formula: C38H55N11O10S
• Molecular Weight: 857.99 g/mol
• Exact Mass: 857.39
• IUPAC Name: 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C38H55N11O10S/c1-21(45-33(55)25(39)14-16-60-2)32(54)47-27(18-23-10-12-24(50)13-11-23)36(58)46-26(9-6-15-43-38(41)42)35(57)48-28(17-22-7-4-3-5-8-22)37(59)49-29(19-30(40)51)34(56)44-20-31(52)53/h3-5,7-8,10-13,21,25-29,50H,6,9,14-20,39H2,1-2H3,(H2,40,51)(H,44,56)(H,45,55)(H,46,58)(H,47,54)(H,48,57)(H,49,59)(H,52,53)(H4,41,42,43)/t21-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: VLZRFUYWJUXNSJ-XLWWOFJKSA-N
• XLogP: -3.17
• TPSA: 365.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.99
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 11377937) is 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid is CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The InChIKey is VLZRFUYWJUXNSJ-XLWWOFJKSA-N. The full InChI is InChI=1S/C38H55N11O10S/c1-21(45-33(55)25(39)14-16-60-2)32(54)47-27(18-23-10-12-24(50)13-11-23)36(58)46-26(9-6-15-43-38(41)42)35(57)48-28(17-22-7-4-3-5-8-22)37(59)49-29(19-30(40)51)34(56)44-20-31(52)53/h3-5,7-8,10-13,21,25-29,50H,6,9,14-20,39H2,1-2H3,(H2,40,51)(H,44,56)(H,45,55)(H,46,58)(H,47,54)(H,48,57)(H,49,59)(H,52,53)(H4,41,42,43)/t21-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 857.99 g/mol, XLogP of -3.17, 26 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 11377937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).