ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate

C33H44N4O8 — CID 24970743

About ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate

ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate (PubChem CID 24970743) has the molecular formula C33H44N4O8 and a molecular weight of 624.74 g/mol. Its IUPAC name is ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate
• PubChem CID: 24970743
• Molecular Formula: C33H44N4O8
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.32
• IUPAC Name: ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate
• SMILES: CCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C
• InChI: InChI=1S/C33H44N4O8/c1-7-45-33(44)25(17-22-12-9-8-10-13-22)35-30(41)24(16-19(2)3)34-31(42)26(18-38)36-32(43)28(20(4)5)37-29(40)23-14-11-15-27(39)21(23)6/h8-15,17,19-20,24,26,28,38-39H,7,16,18H2,1-6H3,(H,34,42)(H,35,41)(H,36,43)(H,37,40)/b25-17-/t24-,26-,28-/m0/s1
• InChIKey: LNHXMJJAAUOWAB-HGSJSZSLSA-N
• XLogP: 2.18
• TPSA: 183.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate?

The IUPAC name of ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate (CID 24970743) is ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate.

What is the SMILES notation for ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate?

The canonical SMILES for ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C.

What is the InChIKey of ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate?

The InChIKey is LNHXMJJAAUOWAB-HGSJSZSLSA-N. The full InChI is InChI=1S/C33H44N4O8/c1-7-45-33(44)25(17-22-12-9-8-10-13-22)35-30(41)24(16-19(2)3)34-31(42)26(18-38)36-32(43)28(20(4)5)37-29(40)23-14-11-15-27(39)21(23)6/h8-15,17,19-20,24,26,28,38-39H,7,16,18H2,1-6H3,(H,34,42)(H,35,41)(H,36,43)(H,37,40)/b25-17-/t24-,26-,28-/m0/s1.

What are the key properties of ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate?

ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate has a molecular weight of 624.74 g/mol, XLogP of 2.18, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate is sourced from PubChem (CID 24970743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).