[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate

C25H29N5O6 — CID 156564990

IUPAC[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
SMILESCOC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)C(N)CC(C)C
InChIInChI=1S/C25H29N5O6/c1-15(2)11-18(26)23(33)27-13-21(31)36-14-30-20-10-9-17(22(32)16-7-5-4-6-8-16)12-19(20)28-24(30)29-25(34)35-3/h4-10,12,15,18H,11,13-14,26H2,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyMJQMLXKFMLBJLC-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.44
Rot. Bonds10

About [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate

[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate (PubChem CID 156564990) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate.

Molecular Properties

Compound Name[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
PubChem CID156564990
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
SMILESCOC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)C(N)CC(C)C
InChIInChI=1S/C25H29N5O6/c1-15(2)11-18(26)23(33)27-13-21(31)36-14-30-20-10-9-17(22(32)16-7-5-4-6-8-16)12-19(20)28-24(30)29-25(34)35-3/h4-10,12,15,18H,11,13-14,26H2,1-3H3,(H,27,33)(H,28,29,34)
InChIKeyMJQMLXKFMLBJLC-UHFFFAOYSA-N
XLogP2.44
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate;hydrochloride
CID 156564989
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride
CID 156564987
5-O-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl] 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;1-O-tert-butyl 5-O-(chloromethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 160605641
sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
CID 161402652
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate
CID 174091269
sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
CID 159409600
[5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate
CID 153334805
(2S)-2-amino-4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pentanamide
CID 61274419
1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
CID 155083666
ethyl 2-[[2-(methoxycarbonylamino)benzimidazole-1-carbonyl]amino]acetate
CID 139224349
methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
CID 15546115
2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 100947285

Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?
The IUPAC name of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate (CID 156564990) is [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate.
What is the SMILES notation for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?
The canonical SMILES for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate is COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)C(N)CC(C)C.
What is the InChIKey of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?
The InChIKey is MJQMLXKFMLBJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-15(2)11-18(26)23(33)27-13-21(31)36-14-30-20-10-9-17(22(32)16-7-5-4-6-8-16)12-19(20)28-24(30)29-25(34)35-3/h4-10,12,15,18H,11,13-14,26H2,1-3H3,(H,27,33)(H,28,29,34).
What are the key properties of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate has a molecular weight of 495.54 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate is sourced from PubChem (CID 156564990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).