2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C21H21N5O4 — CID 10764105

IUPAC2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILES[3H]CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)c([3H])cc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C21H21N5O4/c1-26-11-13-8-12(6-7-14(13)23-17(21(26)30)9-19(27)28)20(29)22-10-18-24-15-4-2-3-5-16(15)25-18/h2-8,17,23H,9-11H2,1H3,(H,22,29)(H,24,25)(H,27,28)/t17-/m0/s1/i1T,6T
InChIKeyWYYLCRHWQCODSD-ZJSNMPHESA-N
MW411.45 g/mol
LogP1.72
Rot. Bonds6

About 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 10764105) has the molecular formula C21H21N5O4 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID10764105
Molecular FormulaC21H21N5O4
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILES[3H]CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)c([3H])cc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C21H21N5O4/c1-26-11-13-8-12(6-7-14(13)23-17(21(26)30)9-19(27)28)20(29)22-10-18-24-15-4-2-3-5-16(15)25-18/h2-8,17,23H,9-11H2,1H3,(H,22,29)(H,24,25)(H,27,28)/t17-/m0/s1/i1T,6T
InChIKeyWYYLCRHWQCODSD-ZJSNMPHESA-N
XLogP1.72
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid with MolForge

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Related Compounds

2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 54356220
2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 59061465
2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 18378722
2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[(2E)-2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20577729
2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 85067565
methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 59054809
ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 150738887
2-[7-[[1-(1H-benzimidazol-2-yl)-2-hydroxyethyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 18326375
N-(1H-benzimidazol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18105228
2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid
CID 70059074
2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20871404
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 10764105) is 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is [3H]CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)c([3H])cc2N[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is WYYLCRHWQCODSD-ZJSNMPHESA-N. The full InChI is InChI=1S/C21H21N5O4/c1-26-11-13-8-12(6-7-14(13)23-17(21(26)30)9-19(27)28)20(29)22-10-18-24-15-4-2-3-5-16(15)25-18/h2-8,17,23H,9-11H2,1H3,(H,22,29)(H,24,25)(H,27,28)/t17-/m0/s1/i1T,6T.
What are the key properties of 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 411.45 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 10764105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).