benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C33H33FN4O6 — CID 170050817

IUPACbenzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESC[C@@H](NC(=O)c1cccc(F)c1)C(=O)Nc1ccccc1C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O
InChIInChI=1S/C33H33FN4O6/c1-21(36-32(42)23-10-7-11-25(34)18-23)30(40)38-28-13-6-5-12-27(28)33(43)37-26(19-24-16-17-35-31(24)41)14-15-29(39)44-20-22-8-3-2-4-9-22/h2-15,18,21,24,26H,16-17,19-20H2,1H3,(H,35,41)(H,36,42)(H,37,43)(H,38,40)/b15-14+/t21-,24?,26-/m1/s1
InChIKeyQMMKSJSORIDACC-KOPRZSSVSA-N
MW600.65 g/mol
LogP3.51
Rot. Bonds12

About benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 170050817) has the molecular formula C33H33FN4O6 and a molecular weight of 600.65 g/mol. Its IUPAC name is benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

Compound Namebenzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
PubChem CID170050817
Molecular FormulaC33H33FN4O6
Molecular Weight600.65 g/mol
Exact Mass600.24
IUPAC Namebenzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESC[C@@H](NC(=O)c1cccc(F)c1)C(=O)Nc1ccccc1C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O
InChIInChI=1S/C33H33FN4O6/c1-21(36-32(42)23-10-7-11-25(34)18-23)30(40)38-28-13-6-5-12-27(28)33(43)37-26(19-24-16-17-35-31(24)41)14-15-29(39)44-20-22-8-3-2-4-9-22/h2-15,18,21,24,26H,16-17,19-20H2,1H3,(H,35,41)(H,36,42)(H,37,43)(H,38,40)/b15-14+/t21-,24?,26-/m1/s1
InChIKeyQMMKSJSORIDACC-KOPRZSSVSA-N
XLogP3.51
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The IUPAC name of benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 170050817) is benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.
What is the SMILES notation for benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The canonical SMILES for benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is C[C@@H](NC(=O)c1cccc(F)c1)C(=O)Nc1ccccc1C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O.
What is the InChIKey of benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The InChIKey is QMMKSJSORIDACC-KOPRZSSVSA-N. The full InChI is InChI=1S/C33H33FN4O6/c1-21(36-32(42)23-10-7-11-25(34)18-23)30(40)38-28-13-6-5-12-27(28)33(43)37-26(19-24-16-17-35-31(24)41)14-15-29(39)44-20-22-8-3-2-4-9-22/h2-15,18,21,24,26H,16-17,19-20H2,1H3,(H,35,41)(H,36,42)(H,37,43)(H,38,40)/b15-14+/t21-,24?,26-/m1/s1.
What are the key properties of benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 600.65 g/mol, XLogP of 3.51, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 170050817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).