(2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid

C40H59N9O6 — CID 139426745

About (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 139426745) has the molecular formula C40H59N9O6 and a molecular weight of 761.97 g/mol. Its IUPAC name is (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 139426745
• Molecular Formula: C40H59N9O6
• Molecular Weight: 761.97 g/mol
• Exact Mass: 761.46
• IUPAC Name: (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC(N2CCC[C@H]2C(=O)O)CC1
• InChI: InChI=1S/C40H59N9O6/c1-26(2)23-32(47-37(52)33(25-28-13-7-4-8-14-28)46-35(50)30(41)24-27-11-5-3-6-12-27)36(51)45-31(15-9-19-44-40(42)43)38(53)48-21-17-29(18-22-48)49-20-10-16-34(49)39(54)55/h3-8,11-14,26,29-34H,9-10,15-25,41H2,1-2H3,(H,45,51)(H,46,50)(H,47,52)(H,54,55)(H4,42,43,44)/t30-,31-,32-,33-,34+/m1/s1
• InChIKey: ISXUMVNHNCKLGK-NEPHXMAZSA-N
• XLogP: 0.89
• TPSA: 238.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.97
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (CID 139426745) is (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC(N2CCC[C@H]2C(=O)O)CC1.

What is the InChIKey of (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is ISXUMVNHNCKLGK-NEPHXMAZSA-N. The full InChI is InChI=1S/C40H59N9O6/c1-26(2)23-32(47-37(52)33(25-28-13-7-4-8-14-28)46-35(50)30(41)24-27-11-5-3-6-12-27)36(51)45-31(15-9-19-44-40(42)43)38(53)48-21-17-29(18-22-48)49-20-10-16-34(49)39(54)55/h3-8,11-14,26,29-34H,9-10,15-25,41H2,1-2H3,(H,45,51)(H,46,50)(H,47,52)(H,54,55)(H4,42,43,44)/t30-,31-,32-,33-,34+/m1/s1.

What are the key properties of (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?

(2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 761.97 g/mol, XLogP of 0.89, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139426745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).