2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

C22H22ClN7O4 — CID 59756425

IUPAC2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3nnnn3C)cc2Cl)c2ccccc2CN1C(=O)NCC(=O)O
InChIInChI=1S/C22H22ClN7O4/c1-13-11-30(18-6-4-3-5-15(18)12-29(13)22(34)24-10-19(31)32)21(33)16-8-7-14(9-17(16)23)20-25-26-27-28(20)2/h3-9,13H,10-12H2,1-2H3,(H,24,34)(H,31,32)/t13-/m1/s1
InChIKeyHGQHBPYFHIIPKH-CYBMUJFWSA-N
MW483.92 g/mol
LogP2.18
Rot. Bonds4

About 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (PubChem CID 59756425) has the molecular formula C22H22ClN7O4 and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
PubChem CID59756425
Molecular FormulaC22H22ClN7O4
Molecular Weight483.92 g/mol
Exact Mass483.14
IUPAC Name2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3nnnn3C)cc2Cl)c2ccccc2CN1C(=O)NCC(=O)O
InChIInChI=1S/C22H22ClN7O4/c1-13-11-30(18-6-4-3-5-15(18)12-29(13)22(34)24-10-19(31)32)21(33)16-8-7-14(9-17(16)23)20-25-26-27-28(20)2/h3-9,13H,10-12H2,1-2H3,(H,24,34)(H,31,32)/t13-/m1/s1
InChIKeyHGQHBPYFHIIPKH-CYBMUJFWSA-N
XLogP2.18
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[(3R)-1-[2-chloro-4-(2-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
CID 59756129
tert-butyl (3R)-1-[2-chloro-4-(2-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756168
ethyl 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
CID 59756174
tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756275
[2-chloro-4-(2-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
CID 59756320
(3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(2-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756343
2-[[(3R)-1-[2-chloro-4-(2-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
CID 59756364
[2-chloro-4-(1-methyltetrazol-5-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
CID 59756389
(3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756396
3-chloro-N-[2-[3-(1-methyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide
CID 26124211
2-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide
CID 41182097
3-chloro-N-[2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-2-oxoethyl]benzamide
CID 41182111

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (CID 59756425) is 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is C[C@@H]1CN(C(=O)c2ccc(-c3nnnn3C)cc2Cl)c2ccccc2CN1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The InChIKey is HGQHBPYFHIIPKH-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22ClN7O4/c1-13-11-30(18-6-4-3-5-15(18)12-29(13)22(34)24-10-19(31)32)21(33)16-8-7-14(9-17(16)23)20-25-26-27-28(20)2/h3-9,13H,10-12H2,1-2H3,(H,24,34)(H,31,32)/t13-/m1/s1.
What are the key properties of 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid has a molecular weight of 483.92 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 59756425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).