(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

C42H57N7O14 — CID 56671708

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (PubChem CID 56671708) has the molecular formula C42H57N7O14 and a molecular weight of 883.95 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
• PubChem CID: 56671708
• Molecular Formula: C42H57N7O14
• Molecular Weight: 883.95 g/mol
• Exact Mass: 883.40
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
• InChI: InChI=1S/C42H57N7O14/c1-22(2)18-29(47-41(61)35(24(4)50)49-40(60)30(44-25(5)51)19-26-12-8-6-9-13-26)39(59)46-31(21-34(54)55)38(58)43-23(3)36(56)45-28(16-17-33(52)53)37(57)48-32(42(62)63)20-27-14-10-7-11-15-27/h6-15,22-24,28-32,35,50H,16-21H2,1-5H3,(H,43,58)(H,44,51)(H,45,56)(H,46,59)(H,47,61)(H,48,57)(H,49,60)(H,52,53)(H,54,55)(H,62,63)/t23-,24-,28-,29-,30-,31-,32-,35-/m0/s1
• InChIKey: KDAMHQGIYGPRPE-PCTRPPDASA-N
• XLogP: -1.24
• TPSA: 335.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.95
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (CID 56671708) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?

The InChIKey is KDAMHQGIYGPRPE-PCTRPPDASA-N. The full InChI is InChI=1S/C42H57N7O14/c1-22(2)18-29(47-41(61)35(24(4)50)49-40(60)30(44-25(5)51)19-26-12-8-6-9-13-26)39(59)46-31(21-34(54)55)38(58)43-23(3)36(56)45-28(16-17-33(52)53)37(57)48-32(42(62)63)20-27-14-10-7-11-15-27/h6-15,22-24,28-32,35,50H,16-21H2,1-5H3,(H,43,58)(H,44,51)(H,45,56)(H,46,59)(H,47,61)(H,48,57)(H,49,60)(H,52,53)(H,54,55)(H,62,63)/t23-,24-,28-,29-,30-,31-,32-,35-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid has a molecular weight of 883.95 g/mol, XLogP of -1.24, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56671708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).