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

C29H29N5O4 — CID 18394360

IUPAC2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCc3ccccc3)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C29H29N5O4/c1-33-17-21-15-20(11-12-22(21)30-25(29(33)38)16-27(35)36)28(37)34(14-13-19-7-3-2-4-8-19)18-26-31-23-9-5-6-10-24(23)32-26/h2-12,15,25,30H,13-14,16-18H2,1H3,(H,31,32)(H,35,36)/t25-/m0/s1
InChIKeyABPWJLYVKAKIJL-VWLOTQADSA-N
MW511.58 g/mol
LogP3.68
Rot. Bonds8

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

2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 18394360) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(2-phenylethyl)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(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID18394360
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCc3ccccc3)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C29H29N5O4/c1-33-17-21-15-20(11-12-22(21)30-25(29(33)38)16-27(35)36)28(37)34(14-13-19-7-3-2-4-8-19)18-26-31-23-9-5-6-10-24(23)32-26/h2-12,15,25,30H,13-14,16-18H2,1H3,(H,31,32)(H,35,36)/t25-/m0/s1
InChIKeyABPWJLYVKAKIJL-VWLOTQADSA-N
XLogP3.68
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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{(S)-7-[(1H-Benzoimidazol-2-ylmethyl)-methyl-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(2-phenylethyl)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(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 18394360) is 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(2-phenylethyl)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(2-phenylethyl)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(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)N(CCc3ccccc3)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is ABPWJLYVKAKIJL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-33-17-21-15-20(11-12-22(21)30-25(29(33)38)16-27(35)36)28(37)34(14-13-19-7-3-2-4-8-19)18-26-31-23-9-5-6-10-24(23)32-26/h2-12,15,25,30H,13-14,16-18H2,1H3,(H,31,32)(H,35,36)/t25-/m0/s1.
What are the key properties of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 511.58 g/mol, XLogP of 3.68, 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(2-phenylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 18394360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).