benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid

C42H46N8O6 — CID 67530347

IUPACbenzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid
SMILESCN(C)C(=O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCc3ccc4nc([C@H](CC(=O)N(C)C)N(Cc5ccccc5)C(=O)O)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C42H46N8O6/c1-48(2)37(51)23-35(47-41(53)56-26-30-13-9-6-10-14-30)39-43-31-19-17-27(21-33(31)45-39)15-16-28-18-20-32-34(22-28)46-40(44-32)36(24-38(52)49(3)4)50(42(54)55)25-29-11-7-5-8-12-29/h5-14,17-22,35-36H,15-16,23-26H2,1-4H3,(H,43,45)(H,44,46)(H,47,53)(H,54,55)/t35-,36-/m0/s1
InChIKeyFHZBDGPDAFIYSQ-ZPGRZCPFSA-N
MW758.88 g/mol
LogP6.37
Rot. Bonds15

About benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid

benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid (PubChem CID 67530347) has the molecular formula C42H46N8O6 and a molecular weight of 758.88 g/mol. Its IUPAC name is benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid
PubChem CID67530347
Molecular FormulaC42H46N8O6
Molecular Weight758.88 g/mol
Exact Mass758.35
IUPAC Namebenzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid
SMILESCN(C)C(=O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCc3ccc4nc([C@H](CC(=O)N(C)C)N(Cc5ccccc5)C(=O)O)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C42H46N8O6/c1-48(2)37(51)23-35(47-41(53)56-26-30-13-9-6-10-14-30)39-43-31-19-17-27(21-33(31)45-39)15-16-28-18-20-32-34(22-28)46-40(44-32)36(24-38(52)49(3)4)50(42(54)55)25-29-11-7-5-8-12-29/h5-14,17-22,35-36H,15-16,23-26H2,1-4H3,(H,43,45)(H,44,46)(H,47,53)(H,54,55)/t35-,36-/m0/s1
InChIKeyFHZBDGPDAFIYSQ-ZPGRZCPFSA-N
XLogP6.37
TPSA176.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 67530174
[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid
CID 67530809
(4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid
CID 67530904
benzyl N-[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamate
CID 42632051
benzyl N-[(1S)-2-methyl-1-[6-(piperidine-1-carbonyl)-1H-benzimidazol-2-yl]propyl]carbamate
CID 42632180
3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948233
2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid
CID 112519291
methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
CID 99991101
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]benzamide
CID 110785727
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid?
The IUPAC name of benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid (CID 67530347) is benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid.
What is the SMILES notation for benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid?
The canonical SMILES for benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid is CN(C)C(=O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCc3ccc4nc([C@H](CC(=O)N(C)C)N(Cc5ccccc5)C(=O)O)[nH]c4c3)cc2[nH]1.
What is the InChIKey of benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid?
The InChIKey is FHZBDGPDAFIYSQ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H46N8O6/c1-48(2)37(51)23-35(47-41(53)56-26-30-13-9-6-10-14-30)39-43-31-19-17-27(21-33(31)45-39)15-16-28-18-20-32-34(22-28)46-40(44-32)36(24-38(52)49(3)4)50(42(54)55)25-29-11-7-5-8-12-29/h5-14,17-22,35-36H,15-16,23-26H2,1-4H3,(H,43,45)(H,44,46)(H,47,53)(H,54,55)/t35-,36-/m0/s1.
What are the key properties of benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid?
benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid has a molecular weight of 758.88 g/mol, XLogP of 6.37, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 67530347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).