(Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid

C42H59N7O10 — CID 139588382

About (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid

(Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid (PubChem CID 139588382) has the molecular formula C42H59N7O10 and a molecular weight of 821.97 g/mol. Its IUPAC name is (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid
• PubChem CID: 139588382
• Molecular Formula: C42H59N7O10
• Molecular Weight: 821.97 g/mol
• Exact Mass: 821.43
• IUPAC Name: (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid
• SMILES: C/C=C(\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)O
• InChI: InChI=1S/C42H59N7O10/c1-9-30(42(58)59)45-36(52)25(6)43-40(56)34(24(4)5)48-41(57)35(26(7)50)49-39(55)33(22-29-18-14-11-15-19-29)47-37(53)31(20-23(2)3)46-38(54)32(44-27(8)51)21-28-16-12-10-13-17-28/h9-19,23-26,31-35,50H,20-22H2,1-8H3,(H,43,56)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,57)(H,49,55)(H,58,59)/b30-9-/t25-,26+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: ZDZXQQBZZWAJHB-XBOHSVBCSA-N
• XLogP: 0.61
• TPSA: 261.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.97
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid?

The IUPAC name of (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid (CID 139588382) is (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid.

What is the SMILES notation for (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid?

The canonical SMILES for (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid is C/C=C(\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)O.

What is the InChIKey of (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid?

The InChIKey is ZDZXQQBZZWAJHB-XBOHSVBCSA-N. The full InChI is InChI=1S/C42H59N7O10/c1-9-30(42(58)59)45-36(52)25(6)43-40(56)34(24(4)5)48-41(57)35(26(7)50)49-39(55)33(22-29-18-14-11-15-19-29)47-37(53)31(20-23(2)3)46-38(54)32(44-27(8)51)21-28-16-12-10-13-17-28/h9-19,23-26,31-35,50H,20-22H2,1-8H3,(H,43,56)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,57)(H,49,55)(H,58,59)/b30-9-/t25-,26+,31+,32-,33-,34-,35+/m0/s1.

What are the key properties of (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid?

(Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid has a molecular weight of 821.97 g/mol, XLogP of 0.61, 22 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid is sourced from PubChem (CID 139588382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).