(2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid

C49H58N6O7 — CID 177484898

About (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid (PubChem CID 177484898) has the molecular formula C49H58N6O7 and a molecular weight of 843.04 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid
• PubChem CID: 177484898
• Molecular Formula: C49H58N6O7
• Molecular Weight: 843.04 g/mol
• Exact Mass: 842.44
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)/C=N/OCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C49H58N6O7/c1-3-34(2)46(48(59)54-43(49(60)61)30-39-31-51-41-22-15-14-21-40(39)41)55-44(56)23-13-5-4-6-16-28-50-47(58)42(29-35-17-9-7-10-18-35)53-45(57)32-52-62-33-36-24-26-38(27-25-36)37-19-11-8-12-20-37/h7-12,14-15,17-22,24-27,31-32,34,42-43,46,51H,3-6,13,16,23,28-30,33H2,1-2H3,(H,50,58)(H,53,57)(H,54,59)(H,55,56)(H,60,61)/b52-32+/t34-,42-,43-,46-/m0/s1
• InChIKey: NDHVHQBKHQYTHC-LOYDXXHJSA-N
• XLogP: 6.86
• TPSA: 191.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.04
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid (CID 177484898) is (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)CCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)/C=N/OCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid?

The InChIKey is NDHVHQBKHQYTHC-LOYDXXHJSA-N. The full InChI is InChI=1S/C49H58N6O7/c1-3-34(2)46(48(59)54-43(49(60)61)30-39-31-51-41-22-15-14-21-40(39)41)55-44(56)23-13-5-4-6-16-28-50-47(58)42(29-35-17-9-7-10-18-35)53-45(57)32-52-62-33-36-24-26-38(27-25-36)37-19-11-8-12-20-37/h7-12,14-15,17-22,24-27,31-32,34,42-43,46,51H,3-6,13,16,23,28-30,33H2,1-2H3,(H,50,58)(H,53,57)(H,54,59)(H,55,56)(H,60,61)/b52-32+/t34-,42-,43-,46-/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid?

(2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid has a molecular weight of 843.04 g/mol, XLogP of 6.86, 25 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 177484898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).