methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate

C27H26N4O3 — CID 54204980

IUPACmethyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate
SMILESCOC(=O)CC1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2Cc2ccccc21
InChIInChI=1S/C27H26N4O3/c1-31(16-25-29-22-9-5-6-10-23(22)30-25)27(33)18-11-12-21-19(14-18)13-17-7-3-4-8-20(17)24(28-21)15-26(32)34-2/h3-12,14,24,28H,13,15-16H2,1-2H3,(H,29,30)
InChIKeyPRWPVCOFNVUVNO-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.46
Rot. Bonds5

About methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate

methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate (PubChem CID 54204980) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate
PubChem CID54204980
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Namemethyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate
SMILESCOC(=O)CC1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2Cc2ccccc21
InChIInChI=1S/C27H26N4O3/c1-31(16-25-29-22-9-5-6-10-23(22)30-25)27(33)18-11-12-21-19(14-18)13-17-7-3-4-8-20(17)24(28-21)15-26(32)34-2/h3-12,14,24,28H,13,15-16H2,1-2H3,(H,29,30)
InChIKeyPRWPVCOFNVUVNO-UHFFFAOYSA-N
XLogP4.46
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 59061489
methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate
CID 19591908
N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide
CID 70059809
methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 162102691
methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 153109302
methyl (2S)-5-[3-[(2R)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-2-[[(4S)-5-[[(2S)-1-[[(2S)-5-[3-[(2R)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-[[(2R)-5-[3-[(2R)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 59054789
N-(1H-benzimidazol-2-ylmethyl)-N,4-dimethylbenzamide
CID 36516617
methyl 2-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 59061523
methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 91385995
2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 59061486
(4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[(2S)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 87920661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate?
The IUPAC name of methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate (CID 54204980) is methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate?
The canonical SMILES for methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate is COC(=O)CC1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2Cc2ccccc21.
What is the InChIKey of methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate?
The InChIKey is PRWPVCOFNVUVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-31(16-25-29-22-9-5-6-10-23(22)30-25)27(33)18-11-12-21-19(14-18)13-17-7-3-4-8-20(17)24(28-21)15-26(32)34-2/h3-12,14,24,28H,13,15-16H2,1-2H3,(H,29,30).
What are the key properties of methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate?
methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate has a molecular weight of 454.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate is sourced from PubChem (CID 54204980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).