(2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C42H59N9O8 — CID 24888446

About (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 24888446) has the molecular formula C42H59N9O8 and a molecular weight of 817.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 24888446
• Molecular Formula: C42H59N9O8
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.45
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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](Cc1ccc(O)cc1)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/C42H59N9O8/c1-3-5-13-31(43)37(53)49-33(21-28-16-18-30(52)19-17-28)39(55)48-32(14-6-4-2)38(54)47-26-46-34(23-29-24-44-25-45-29)41(57)51-20-10-15-36(51)40(56)50-35(42(58)59)22-27-11-8-7-9-12-27/h7-9,11-12,16-19,24-25,31-36,46,52H,3-6,10,13-15,20-23,26,43H2,1-2H3,(H,44,45)(H,47,54)(H,48,55)(H,49,53)(H,50,56)(H,58,59)/t31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: QUZZWVUULCAUBX-NGTAMTFRSA-N
• XLogP: 1.41
• TPSA: 260.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 24888446) is (2S)-2-[[(2S)-1-[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]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](Cc1ccc(O)cc1)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-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is QUZZWVUULCAUBX-NGTAMTFRSA-N. The full InChI is InChI=1S/C42H59N9O8/c1-3-5-13-31(43)37(53)49-33(21-28-16-18-30(52)19-17-28)39(55)48-32(14-6-4-2)38(54)47-26-46-34(23-29-24-44-25-45-29)41(57)51-20-10-15-36(51)40(56)50-35(42(58)59)22-27-11-8-7-9-12-27/h7-9,11-12,16-19,24-25,31-36,46,52H,3-6,10,13-15,20-23,26,43H2,1-2H3,(H,44,45)(H,47,54)(H,48,55)(H,49,53)(H,50,56)(H,58,59)/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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 817.99 g/mol, XLogP of 1.41, 24 rotatable bonds, 9 hydrogen bond donors, and 10 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-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]methylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 24888446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).