2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide

C33H31N5O3 — CID 19063694

IUPAC2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C33H31N5O3/c1-23(2)38(26-18-10-5-11-19-26)29(39)22-37-28-21-13-12-20-27(28)30(24-14-6-3-7-15-24)35-31(32(37)40)36-33(41)34-25-16-8-4-9-17-25/h3-21,23,31H,22H2,1-2H3,(H2,34,36,41)
InChIKeyPBQXFIKAKXNUTA-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.46
Rot. Bonds7

About 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide

2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 19063694) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID19063694
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C33H31N5O3/c1-23(2)38(26-18-10-5-11-19-26)29(39)22-37-28-21-13-12-20-27(28)30(24-14-6-3-7-15-24)35-31(32(37)40)36-33(41)34-25-16-8-4-9-17-25/h3-21,23,31H,22H2,1-2H3,(H2,34,36,41)
InChIKeyPBQXFIKAKXNUTA-UHFFFAOYSA-N
XLogP5.46
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide (CID 19063694) is 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide is CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is PBQXFIKAKXNUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-23(2)38(26-18-10-5-11-19-26)29(39)22-37-28-21-13-12-20-27(28)30(24-14-6-3-7-15-24)35-31(32(37)40)36-33(41)34-25-16-8-4-9-17-25/h3-21,23,31H,22H2,1-2H3,(H2,34,36,41).
What are the key properties of 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide?
2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 545.64 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-5-phenyl-3-(phenylcarbamoylamino)-3H-1,4-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 19063694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).