2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid

C24H26N4O6S — CID 45488687

IUPAC2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCCC(C(=O)NCC(=O)O)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C24H26N4O6S/c1-14(29)26-16-8-9-18-17(12-16)24(34)28(19(10-11-35-2)22(32)25-13-20(30)31)21(23(33)27-18)15-6-4-3-5-7-15/h3-9,12,19,21H,10-11,13H2,1-2H3,(H,25,32)(H,26,29)(H,27,33)(H,30,31)/t19?,21-/m0/s1
InChIKeyDDZVKBMHWUQBKO-QWAKEFERSA-N
MW498.56 g/mol
LogP2.10
Rot. Bonds9

About 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid

2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 45488687) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID45488687
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCCC(C(=O)NCC(=O)O)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C24H26N4O6S/c1-14(29)26-16-8-9-18-17(12-16)24(34)28(19(10-11-35-2)22(32)25-13-20(30)31)21(23(33)27-18)15-6-4-3-5-7-15/h3-9,12,19,21H,10-11,13H2,1-2H3,(H,25,32)(H,26,29)(H,27,33)(H,30,31)/t19?,21-/m0/s1
InChIKeyDDZVKBMHWUQBKO-QWAKEFERSA-N
XLogP2.10
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid (CID 45488687) is 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid is CSCCC(C(=O)NCC(=O)O)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1c1ccccc1.
What is the InChIKey of 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is DDZVKBMHWUQBKO-QWAKEFERSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-14(29)26-16-8-9-18-17(12-16)24(34)28(19(10-11-35-2)22(32)25-13-20(30)31)21(23(33)27-18)15-6-4-3-5-7-15/h3-9,12,19,21H,10-11,13H2,1-2H3,(H,25,32)(H,26,29)(H,27,33)(H,30,31)/t19?,21-/m0/s1.
What are the key properties of 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 498.56 g/mol, XLogP of 2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S)-7-acetamido-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl]-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 45488687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).