(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

C42H64N10O5 — CID 10395499

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 10395499) has the molecular formula C42H64N10O5 and a molecular weight of 789.04 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 10395499
• Molecular Formula: C42H64N10O5
• Molecular Weight: 789.04 g/mol
• Exact Mass: 788.51
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccccc1CN[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1
• InChI: InChI=1S/C42H64N10O5/c1-26(2)23-34(41(57)52-22-10-16-35(52)37(44)53)50-38(54)32(15-9-21-47-42(45)46)49-40(56)36(29-12-5-4-6-13-29)51-39(55)33(24-28-17-19-31(43)20-18-28)48-25-30-14-8-7-11-27(30)3/h7-8,11,14,17-20,26,29,32-36,48H,4-6,9-10,12-13,15-16,21-25,43H2,1-3H3,(H2,44,53)(H,49,56)(H,50,54)(H,51,55)(H4,45,46,47)/t32-,33-,34-,35-,36-/m0/s1
• InChIKey: NOGSYJRJWKKJAO-XYPUQJIVSA-N
• XLogP: 1.89
• TPSA: 253.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.04
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 10395499) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is Cc1ccccc1CN[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NOGSYJRJWKKJAO-XYPUQJIVSA-N. The full InChI is InChI=1S/C42H64N10O5/c1-26(2)23-34(41(57)52-22-10-16-35(52)37(44)53)50-38(54)32(15-9-21-47-42(45)46)49-40(56)36(29-12-5-4-6-13-29)51-39(55)33(24-28-17-19-31(43)20-18-28)48-25-30-14-8-7-11-27(30)3/h7-8,11,14,17-20,26,29,32-36,48H,4-6,9-10,12-13,15-16,21-25,43H2,1-3H3,(H2,44,53)(H,49,56)(H,50,54)(H,51,55)(H4,45,46,47)/t32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 789.04 g/mol, XLogP of 1.89, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-methylphenyl)methylamino]propanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10395499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).