2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid

C37H40N4O6 — CID 72653185

IUPAC2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC(=O)NCCC1(C(=O)NC(=Cc2ccc(N3C(=O)C(Cc4ccccc4)N(C(C)=O)C3c3ccccc3)cc2)C(=O)O)CCCC1
InChIInChI=1S/C37H40N4O6/c1-25(42)38-22-21-37(19-9-10-20-37)36(47)39-31(35(45)46)23-28-15-17-30(18-16-28)41-33(29-13-7-4-8-14-29)40(26(2)43)32(34(41)44)24-27-11-5-3-6-12-27/h3-8,11-18,23,32-33H,9-10,19-22,24H2,1-2H3,(H,38,42)(H,39,47)(H,45,46)
InChIKeyYTIKEOKGCSMCIJ-UHFFFAOYSA-N
MW636.75 g/mol
LogP4.82
Rot. Bonds11

About 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid

2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 72653185) has the molecular formula C37H40N4O6 and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID72653185
Molecular FormulaC37H40N4O6
Molecular Weight636.75 g/mol
Exact Mass636.29
IUPAC Name2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC(=O)NCCC1(C(=O)NC(=Cc2ccc(N3C(=O)C(Cc4ccccc4)N(C(C)=O)C3c3ccccc3)cc2)C(=O)O)CCCC1
InChIInChI=1S/C37H40N4O6/c1-25(42)38-22-21-37(19-9-10-20-37)36(47)39-31(35(45)46)23-28-15-17-30(18-16-28)41-33(29-13-7-4-8-14-29)40(26(2)43)32(34(41)44)24-27-11-5-3-6-12-27/h3-8,11-18,23,32-33H,9-10,19-22,24H2,1-2H3,(H,38,42)(H,39,47)(H,45,46)
InChIKeyYTIKEOKGCSMCIJ-UHFFFAOYSA-N
XLogP4.82
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.75
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid (CID 72653185) is 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid is CC(=O)NCCC1(C(=O)NC(=Cc2ccc(N3C(=O)C(Cc4ccccc4)N(C(C)=O)C3c3ccccc3)cc2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is YTIKEOKGCSMCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O6/c1-25(42)38-22-21-37(19-9-10-20-37)36(47)39-31(35(45)46)23-28-15-17-30(18-16-28)41-33(29-13-7-4-8-14-29)40(26(2)43)32(34(41)44)24-27-11-5-3-6-12-27/h3-8,11-18,23,32-33H,9-10,19-22,24H2,1-2H3,(H,38,42)(H,39,47)(H,45,46).
What are the key properties of 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid?
2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 636.75 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 72653185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).