2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid

C23H26N4O5 — CID 10741659

IUPAC2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCc1cccc2c1N(CC(=O)O)C(=O)C(NC(=O)OCc1ccccc1)N=C2CN(C)C
InChIInChI=1S/C23H26N4O5/c1-15-8-7-11-17-18(12-26(2)3)24-21(22(30)27(20(15)17)13-19(28)29)25-23(31)32-14-16-9-5-4-6-10-16/h4-11,21H,12-14H2,1-3H3,(H,25,31)(H,28,29)
InChIKeyYBFDMOASQKLBDR-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.03
Rot. Bonds7

About 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 10741659) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID10741659
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCc1cccc2c1N(CC(=O)O)C(=O)C(NC(=O)OCc1ccccc1)N=C2CN(C)C
InChIInChI=1S/C23H26N4O5/c1-15-8-7-11-17-18(12-26(2)3)24-21(22(30)27(20(15)17)13-19(28)29)25-23(31)32-14-16-9-5-4-6-10-16/h4-11,21H,12-14H2,1-3H3,(H,25,31)(H,28,29)
InChIKeyYBFDMOASQKLBDR-UHFFFAOYSA-N
XLogP2.03
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
CID 70126744
benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 70124586
ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
CID 70124394
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 22354571
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135503838
2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 70126250
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 10741659) is 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid is Cc1cccc2c1N(CC(=O)O)C(=O)C(NC(=O)OCc1ccccc1)N=C2CN(C)C.
What is the InChIKey of 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is YBFDMOASQKLBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-15-8-7-11-17-18(12-26(2)3)24-21(22(30)27(20(15)17)13-19(28)29)25-23(31)32-14-16-9-5-4-6-10-16/h4-11,21H,12-14H2,1-3H3,(H,25,31)(H,28,29).
What are the key properties of 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 438.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 10741659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).