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

C26H28N4O4 — CID 10527958

IUPAC(3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-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(C)(C)C)cc1
InChIInChI=1S/C26H28N4O4/c1-16(13-23(32)33)29-15-22(31)30(26(2,3)4)21-12-9-18(14-20(21)25(29)34)6-5-17-7-10-19(11-8-17)24(27)28/h7-12,14,16H,13,15H2,1-4H3,(H3,27,28)(H,32,33)/t16-/m0/s1
InChIKeyBXPUXQXIESIGAE-INIZCTEOSA-N
MW460.53 g/mol
LogP2.82
Rot. Bonds4

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

(3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid (PubChem CID 10527958) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is (3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
PubChem CID10527958
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name(3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-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(C)(C)C)cc1
InChIInChI=1S/C26H28N4O4/c1-16(13-23(32)33)29-15-22(31)30(26(2,3)4)21-12-9-18(14-20(21)25(29)34)6-5-17-7-10-19(11-8-17)24(27)28/h7-12,14,16H,13,15H2,1-4H3,(H3,27,28)(H,32,33)/t16-/m0/s1
InChIKeyBXPUXQXIESIGAE-INIZCTEOSA-N
XLogP2.82
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.82
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-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The IUPAC name of (3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid (CID 10527958) is (3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The canonical SMILES for (3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-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(C)(C)C)cc1.
What is the InChIKey of (3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
The InChIKey is BXPUXQXIESIGAE-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-16(13-23(32)33)29-15-22(31)30(26(2,3)4)21-12-9-18(14-20(21)25(29)34)6-5-17-7-10-19(11-8-17)24(27)28/h7-12,14,16H,13,15H2,1-4H3,(H3,27,28)(H,32,33)/t16-/m0/s1.
What are the key properties of (3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?
(3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid has a molecular weight of 460.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-tert-butyl-7-[2-(4-carbamimidoylphenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid is sourced from PubChem (CID 10527958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).