(3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid

C23H22N4O4 — CID 10716904

IUPAC(3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(C#Cc2ccc3c(c2)C(=O)N([C@@H](C)CC(=O)O)CC(=O)N3C)cc1
InChIInChI=1S/C23H22N4O4/c1-14(11-21(29)30)27-13-20(28)26(2)19-10-7-16(12-18(19)23(27)31)4-3-15-5-8-17(9-6-15)22(24)25/h5-10,12,14H,11,13H2,1-2H3,(H3,24,25)(H,29,30)/t14-/m0/s1
InChIKeyWUDMWSRCKXOKCG-AWEZNQCLSA-N
MW418.45 g/mol
LogP1.65
Rot. Bonds4

About (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid

(3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid (PubChem CID 10716904) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
PubChem CID10716904
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(C#Cc2ccc3c(c2)C(=O)N([C@@H](C)CC(=O)O)CC(=O)N3C)cc1
InChIInChI=1S/C23H22N4O4/c1-14(11-21(29)30)27-13-20(28)26(2)19-10-7-16(12-18(19)23(27)31)4-3-15-5-8-17(9-6-15)22(24)25/h5-10,12,14H,11,13H2,1-2H3,(H3,24,25)(H,29,30)/t14-/m0/s1
InChIKeyWUDMWSRCKXOKCG-AWEZNQCLSA-N
XLogP1.65
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The IUPAC name of (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid (CID 10716904) is (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The canonical SMILES for (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid is [H]/N=C(\N)c1ccc(C#Cc2ccc3c(c2)C(=O)N([C@@H](C)CC(=O)O)CC(=O)N3C)cc1.
What is the InChIKey of (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The InChIKey is WUDMWSRCKXOKCG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(11-21(29)30)27-13-20(28)26(2)19-10-7-16(12-18(19)23(27)31)4-3-15-5-8-17(9-6-15)22(24)25/h5-10,12,14H,11,13H2,1-2H3,(H3,24,25)(H,29,30)/t14-/m0/s1.
What are the key properties of (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
(3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid has a molecular weight of 418.45 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid is sourced from PubChem (CID 10716904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).