2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid

C32H27N5O6 — CID 10817007

IUPAC2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C32H27N5O6/c38-27(35(21-28(39)40)23-14-6-2-7-15-23)20-36-25-18-10-11-19-26(25)37(24-16-8-3-9-17-24)31(42)29(30(36)41)34-32(43)33-22-12-4-1-5-13-22/h1-19,29H,20-21H2,(H,39,40)(H2,33,34,43)
InChIKeyKEXJQNXDTMDCBE-UHFFFAOYSA-N
MW577.60 g/mol
LogP4.01
Rot. Bonds8

About 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid

2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid (PubChem CID 10817007) has the molecular formula C32H27N5O6 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid
PubChem CID10817007
Molecular FormulaC32H27N5O6
Molecular Weight577.60 g/mol
Exact Mass577.20
IUPAC Name2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C32H27N5O6/c38-27(35(21-28(39)40)23-14-6-2-7-15-23)20-36-25-18-10-11-19-26(25)37(24-16-8-3-9-17-24)31(42)29(30(36)41)34-32(43)33-22-12-4-1-5-13-22/h1-19,29H,20-21H2,(H,39,40)(H2,33,34,43)
InChIKeyKEXJQNXDTMDCBE-UHFFFAOYSA-N
XLogP4.01
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid (CID 10817007) is 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid is O=C(O)CN(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid?
The InChIKey is KEXJQNXDTMDCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O6/c38-27(35(21-28(39)40)23-14-6-2-7-15-23)20-36-25-18-10-11-19-26(25)37(24-16-8-3-9-17-24)31(42)29(30(36)41)34-32(43)33-22-12-4-1-5-13-22/h1-19,29H,20-21H2,(H,39,40)(H2,33,34,43).
What are the key properties of 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid?
2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid has a molecular weight of 577.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]acetyl]anilino)acetic acid is sourced from PubChem (CID 10817007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).