3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid

C24H30N4O8 — CID 45488284

IUPAC3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid
SMILESCC(=O)Nc1ccc2c(c1)C(=O)N(C(C(=O)NCC(=O)O)C1CCCCC1)[C@@H](CCC(=O)O)C(=O)N2
InChIInChI=1S/C24H30N4O8/c1-13(29)26-15-7-8-17-16(11-15)24(36)28(18(22(34)27-17)9-10-19(30)31)21(14-5-3-2-4-6-14)23(35)25-12-20(32)33/h7-8,11,14,18,21H,2-6,9-10,12H2,1H3,(H,25,35)(H,26,29)(H,27,34)(H,30,31)(H,32,33)/t18-,21?/m0/s1
InChIKeyDOVRPZRTIMBSOG-YMXDCFFPSA-N
MW502.52 g/mol
LogP1.42
Rot. Bonds9

About 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid

3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid (PubChem CID 45488284) has the molecular formula C24H30N4O8 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid
PubChem CID45488284
Molecular FormulaC24H30N4O8
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid
SMILESCC(=O)Nc1ccc2c(c1)C(=O)N(C(C(=O)NCC(=O)O)C1CCCCC1)[C@@H](CCC(=O)O)C(=O)N2
InChIInChI=1S/C24H30N4O8/c1-13(29)26-15-7-8-17-16(11-15)24(36)28(18(22(34)27-17)9-10-19(30)31)21(14-5-3-2-4-6-14)23(35)25-12-20(32)33/h7-8,11,14,18,21H,2-6,9-10,12H2,1H3,(H,25,35)(H,26,29)(H,27,34)(H,30,31)(H,32,33)/t18-,21?/m0/s1
InChIKeyDOVRPZRTIMBSOG-YMXDCFFPSA-N
XLogP1.42
TPSA182.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid (CID 45488284) is 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid is CC(=O)Nc1ccc2c(c1)C(=O)N(C(C(=O)NCC(=O)O)C1CCCCC1)[C@@H](CCC(=O)O)C(=O)N2.
What is the InChIKey of 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid?
The InChIKey is DOVRPZRTIMBSOG-YMXDCFFPSA-N. The full InChI is InChI=1S/C24H30N4O8/c1-13(29)26-15-7-8-17-16(11-15)24(36)28(18(22(34)27-17)9-10-19(30)31)21(14-5-3-2-4-6-14)23(35)25-12-20(32)33/h7-8,11,14,18,21H,2-6,9-10,12H2,1H3,(H,25,35)(H,26,29)(H,27,34)(H,30,31)(H,32,33)/t18-,21?/m0/s1.
What are the key properties of 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid?
3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid has a molecular weight of 502.52 g/mol, XLogP of 1.42, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-7-acetamido-4-[2-(carboxymethylamino)-1-cyclohexyl-2-oxoethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid is sourced from PubChem (CID 45488284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).