(2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C53H64N5O8P — CID 11707864

About (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 11707864) has the molecular formula C53H64N5O8P and a molecular weight of 930.10 g/mol. Its IUPAC name is (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 11707864
• Molecular Formula: C53H64N5O8P
• Molecular Weight: 930.10 g/mol
• Exact Mass: 929.45
• IUPAC Name: (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: Cc1cc(C)c(N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)NC(Cc2ccc3ccccc3c2)P(=O)(O)CC(CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C)c1
• InChI: InChI=1S/C53H64N5O8P/c1-34(2)25-43(50(59)57-47(52(61)62)30-42-31-55-45-20-12-11-19-44(42)45)33-67(64,65)48(29-39-22-23-40-17-9-10-18-41(40)28-39)58-51(60)46(56-49-36(4)26-35(3)27-37(49)5)21-13-14-24-54-53(63)66-32-38-15-7-6-8-16-38/h6-12,15-20,22-23,26-28,31,34,43,46-48,55-56H,13-14,21,24-25,29-30,32-33H2,1-5H3,(H,54,63)(H,57,59)(H,58,60)(H,61,62)(H,64,65)/t43?,46-,47-,48?/m0/s1
• InChIKey: HDWOSXMLGQTOGK-QWWXIGDESA-N
• XLogP: 9.55
• TPSA: 198.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.10
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 11707864) is (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cc(C)c(N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)NC(Cc2ccc3ccccc3c2)P(=O)(O)CC(CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C)c1.

What is the InChIKey of (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is HDWOSXMLGQTOGK-QWWXIGDESA-N. The full InChI is InChI=1S/C53H64N5O8P/c1-34(2)25-43(50(59)57-47(52(61)62)30-42-31-55-45-20-12-11-19-44(42)45)33-67(64,65)48(29-39-22-23-40-17-9-10-18-41(40)28-39)58-51(60)46(56-49-36(4)26-35(3)27-37(49)5)21-13-14-24-54-53(63)66-32-38-15-7-6-8-16-38/h6-12,15-20,22-23,26-28,31,34,43,46-48,55-56H,13-14,21,24-25,29-30,32-33H2,1-5H3,(H,54,63)(H,57,59)(H,58,60)(H,61,62)(H,64,65)/t43?,46-,47-,48?/m0/s1.

What are the key properties of (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 930.10 g/mol, XLogP of 9.55, 23 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[hydroxy-[2-naphthalen-2-yl-1-[[(2S)-6-(phenylmethoxycarbonylamino)-2-(2,4,6-trimethylanilino)hexanoyl]amino]ethyl]phosphoryl]methyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11707864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).