(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid

C46H71N9O9 — CID 10350741

About (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 10350741) has the molecular formula C46H71N9O9 and a molecular weight of 894.13 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10350741
• Molecular Formula: C46H71N9O9
• Molecular Weight: 894.13 g/mol
• Exact Mass: 893.54
• IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)N(C)C(=O)[C@@H](N)CCCCN
• InChI: InChI=1S/C46H71N9O9/c1-28(2)25-36(54(7)44(62)33(48)21-15-16-24-47)43(61)52-39(29(3)4)46(64)55(8)37(27-32-19-13-10-14-20-32)42(60)51-35(26-31-17-11-9-12-18-31)45(63)53(6)30(5)41(59)50-34(40(49)58)22-23-38(56)57/h9-14,17-20,28-30,33-37,39H,15-16,21-27,47-48H2,1-8H3,(H2,49,58)(H,50,59)(H,51,60)(H,52,61)(H,56,57)/t30-,33-,34-,35-,36-,37-,39-/m0/s1
• InChIKey: WERNSQPFEOGYDN-GURSNEKKSA-N
• XLogP: 0.94
• TPSA: 280.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.13
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid (CID 10350741) is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)N(C)C(=O)[C@@H](N)CCCCN.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is WERNSQPFEOGYDN-GURSNEKKSA-N. The full InChI is InChI=1S/C46H71N9O9/c1-28(2)25-36(54(7)44(62)33(48)21-15-16-24-47)43(61)52-39(29(3)4)46(64)55(8)37(27-32-19-13-10-14-20-32)42(60)51-35(26-31-17-11-9-12-18-31)45(63)53(6)30(5)41(59)50-34(40(49)58)22-23-38(56)57/h9-14,17-20,28-30,33-37,39H,15-16,21-27,47-48H2,1-8H3,(H2,49,58)(H,50,59)(H,51,60)(H,52,61)(H,56,57)/t30-,33-,34-,35-,36-,37-,39-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 894.13 g/mol, XLogP of 0.94, 27 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10350741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).