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

C62H77ClN8O18 — CID 160605641

IUPAC5-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
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCCl)C(=O)OC(C)(C)C.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C31H38N4O9.C16H13N3O3.C15H26ClNO6/c1-30(2,3)43-26(38)21(33-29(40)44-31(4,5)6)14-16-24(36)42-18-35-23-15-13-20(25(37)19-11-9-8-10-12-19)17-22(23)32-27(35)34-28(39)41-7;1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-14(2,3)22-12(19)10(7-8-11(18)21-9-16)17-13(20)23-15(4,5)6/h8-13,15,17,21H,14,16,18H2,1-7H3,(H,33,40)(H,32,34,39);2-9H,1H3,(H2,17,18,19,21);10H,7-9H2,1-6H3,(H,17,20)/t21-;;10-/m0.0/s1
InChIKeyREVIMQWXKBKYHJ-XIMREEOVSA-N
MW1257.79 g/mol
LogP10.67
Rot. Bonds19

About 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

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 (PubChem CID 160605641) has the molecular formula C62H77ClN8O18 and a molecular weight of 1257.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID160605641
Molecular FormulaC62H77ClN8O18
Molecular Weight1257.79 g/mol
Exact Mass1256.50
IUPAC Name5-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
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCCl)C(=O)OC(C)(C)C.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C31H38N4O9.C16H13N3O3.C15H26ClNO6/c1-30(2,3)43-26(38)21(33-29(40)44-31(4,5)6)14-16-24(36)42-18-35-23-15-13-20(25(37)19-11-9-8-10-12-19)17-22(23)32-27(35)34-28(39)41-7;1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-14(2,3)22-12(19)10(7-8-11(18)21-9-16)17-13(20)23-15(4,5)6/h8-13,15,17,21H,14,16,18H2,1-7H3,(H,33,40)(H,32,34,39);2-9H,1H3,(H2,17,18,19,21);10H,7-9H2,1-6H3,(H,17,20)/t21-;;10-/m0.0/s1
InChIKeyREVIMQWXKBKYHJ-XIMREEOVSA-N
XLogP10.67
TPSA339.16 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.79
LogP ≤ 510.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
CID 156564990
2-methoxy-2-oxoacetic acid;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 138679261
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
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
benzyl 2-[2-(methoxycarbonylamino)-3H-benzimidazole-5-carbonyl]benzoate
CID 67044728
tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate
CID 69105949
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCCl)C(=O)OC(C)(C)C.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.
What is the InChIKey of 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?
The InChIKey is REVIMQWXKBKYHJ-XIMREEOVSA-N. The full InChI is InChI=1S/C31H38N4O9.C16H13N3O3.C15H26ClNO6/c1-30(2,3)43-26(38)21(33-29(40)44-31(4,5)6)14-16-24(36)42-18-35-23-15-13-20(25(37)19-11-9-8-10-12-19)17-22(23)32-27(35)34-28(39)41-7;1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-14(2,3)22-12(19)10(7-8-11(18)21-9-16)17-13(20)23-15(4,5)6/h8-13,15,17,21H,14,16,18H2,1-7H3,(H,33,40)(H,32,34,39);2-9H,1H3,(H2,17,18,19,21);10H,7-9H2,1-6H3,(H,17,20)/t21-;;10-/m0.0/s1.
What are the key properties of 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?
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 has a molecular weight of 1257.79 g/mol, XLogP of 10.67, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160605641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).