2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C25H29N5O4 — CID 18394361

IUPAC2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCCCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIInChI=1S/C25H29N5O4/c1-3-4-11-30(15-22-27-19-7-5-6-8-20(19)28-22)24(33)16-9-10-18-17(12-16)14-29(2)25(34)21(26-18)13-23(31)32/h5-10,12,21,26H,3-4,11,13-15H2,1-2H3,(H,27,28)(H,31,32)/t21-/m0/s1
InChIKeyPXOGKUFBOAEMKF-NRFANRHFSA-N
MW463.54 g/mol
LogP3.23
Rot. Bonds8

About 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 18394361) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID18394361
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCCCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIInChI=1S/C25H29N5O4/c1-3-4-11-30(15-22-27-19-7-5-6-8-20(19)28-22)24(33)16-9-10-18-17(12-16)14-29(2)25(34)21(26-18)13-23(31)32/h5-10,12,21,26H,3-4,11,13-15H2,1-2H3,(H,27,28)(H,31,32)/t21-/m0/s1
InChIKeyPXOGKUFBOAEMKF-NRFANRHFSA-N
XLogP3.23
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9823503
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CID 489235
4-[4-(5-benzoyl-1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
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CID 134154240
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-2,4-difluoroanilino)propanoic acid
CID 137643149
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-4-phosphono-butanoic acid
CID 489236
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-5-phosphono-pentanoic acid
CID 489237
2-(3-{[2-(5-Carbamoyl-1H-benzoimidazol-2-ylmethyl)-3-methyl-3H-benzoimidazole-5-carbonyl]-amino}-5-carboxy-benzoylamino)-succinic acid
CID 489260
2-[[3-methyl-2-[(5-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500970
N-{[2-(1H-Benzimidazol-2-ylmethyl)-1-methyl-1H-benzimidazol-6-yl]carbonyl}-3-phosphonoalanine
CID 500986
2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500990

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 18394361) is 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CCCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2.
What is the InChIKey of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is PXOGKUFBOAEMKF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-3-4-11-30(15-22-27-19-7-5-6-8-20(19)28-22)24(33)16-9-10-18-17(12-16)14-29(2)25(34)21(26-18)13-23(31)32/h5-10,12,21,26H,3-4,11,13-15H2,1-2H3,(H,27,28)(H,31,32)/t21-/m0/s1.
What are the key properties of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 463.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(butyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 18394361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).