(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C42H64N8O8 — CID 24889640

About (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 24889640) has the molecular formula C42H64N8O8 and a molecular weight of 809.02 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 24889640
• Molecular Formula: C42H64N8O8
• Molecular Weight: 809.02 g/mol
• Exact Mass: 808.48
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCN[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C42H64N8O8/c1-4-6-15-31(44)37(52)47-33(24-29-18-20-30(51)21-19-29)38(53)49-36(27(3)5-2)40(55)46-26-45-32(16-10-11-22-43)41(56)50-23-12-17-35(50)39(54)48-34(42(57)58)25-28-13-8-7-9-14-28/h7-9,13-14,18-21,27,31-36,45,51H,4-6,10-12,15-17,22-26,43-44H2,1-3H3,(H,46,55)(H,47,52)(H,48,54)(H,49,53)(H,57,58)/t27-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: WEYYBOOKWXXPOT-JHNSYDJNSA-N
• XLogP: 1.43
• TPSA: 258.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.02
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 24889640) is (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCN[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is WEYYBOOKWXXPOT-JHNSYDJNSA-N. The full InChI is InChI=1S/C42H64N8O8/c1-4-6-15-31(44)37(52)47-33(24-29-18-20-30(51)21-19-29)38(53)49-36(27(3)5-2)40(55)46-26-45-32(16-10-11-22-43)41(56)50-23-12-17-35(50)39(54)48-34(42(57)58)25-28-13-8-7-9-14-28/h7-9,13-14,18-21,27,31-36,45,51H,4-6,10-12,15-17,22-26,43-44H2,1-3H3,(H,46,55)(H,47,52)(H,48,54)(H,49,53)(H,57,58)/t27-,31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 809.02 g/mol, XLogP of 1.43, 25 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)-6-amino-2-[[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 24889640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).