(2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C42H59N9O7 — CID 24888787

About (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 24888787) has the molecular formula C42H59N9O7 and a molecular weight of 801.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 24888787
• Molecular Formula: C42H59N9O7
• Molecular Weight: 801.99 g/mol
• Exact Mass: 801.45
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCC)C(=O)NCN[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C42H59N9O7/c1-3-5-18-31(43)37(52)49-33(22-28-14-9-7-10-15-28)39(54)48-32(19-6-4-2)38(53)47-27-46-34(24-30-25-44-26-45-30)41(56)51-21-13-20-36(51)40(55)50-35(42(57)58)23-29-16-11-8-12-17-29/h7-12,14-17,25-26,31-36,46H,3-6,13,18-24,27,43H2,1-2H3,(H,44,45)(H,47,53)(H,48,54)(H,49,52)(H,50,55)(H,57,58)/t31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: PQCZJCOEWRPUGT-NGTAMTFRSA-N
• XLogP: 1.71
• TPSA: 240.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.99
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 24888787) is (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCC)C(=O)NCN[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is PQCZJCOEWRPUGT-NGTAMTFRSA-N. The full InChI is InChI=1S/C42H59N9O7/c1-3-5-18-31(43)37(52)49-33(22-28-14-9-7-10-15-28)39(54)48-32(19-6-4-2)38(53)47-27-46-34(24-30-25-44-26-45-30)41(56)51-21-13-20-36(51)40(55)50-35(42(57)58)23-29-16-11-8-12-17-29/h7-12,14-17,25-26,31-36,46H,3-6,13,18-24,27,43H2,1-2H3,(H,44,45)(H,47,53)(H,48,54)(H,49,52)(H,50,55)(H,57,58)/t31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 801.99 g/mol, XLogP of 1.71, 24 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 24888787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).