1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C27H23N5O4 — CID 67796950

IUPAC1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(C3=C(O)CNC3=O)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H23N5O4/c1-32-20-13-6-5-12-19(20)23(16-8-3-2-4-9-16)30-24(26(32)35)31-27(36)29-18-11-7-10-17(14-18)22-21(33)15-28-25(22)34/h2-14,24,33H,15H2,1H3,(H,28,34)(H2,29,31,36)/t24-/m0/s1
InChIKeyOCJYGECUDOKMMX-DEOSSOPVSA-N
MW481.51 g/mol
LogP3.05
Rot. Bonds4

About 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 67796950) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID67796950
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(C3=C(O)CNC3=O)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H23N5O4/c1-32-20-13-6-5-12-19(20)23(16-8-3-2-4-9-16)30-24(26(32)35)31-27(36)29-18-11-7-10-17(14-18)22-21(33)15-28-25(22)34/h2-14,24,33H,15H2,1H3,(H,28,34)(H2,29,31,36)/t24-/m0/s1
InChIKeyOCJYGECUDOKMMX-DEOSSOPVSA-N
XLogP3.05
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 67796950) is 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CN1C(=O)[C@H](NC(=O)Nc2cccc(C3=C(O)CNC3=O)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is OCJYGECUDOKMMX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-32-20-13-6-5-12-19(20)23(16-8-3-2-4-9-16)30-24(26(32)35)31-27(36)29-18-11-7-10-17(14-18)22-21(33)15-28-25(22)34/h2-14,24,33H,15H2,1H3,(H,28,34)(H2,29,31,36)/t24-/m0/s1.
What are the key properties of 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 481.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)phenyl]-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 67796950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).