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

C31H34N6O4 — CID 67530809

IUPAC[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid
SMILESCC[C@H](NC(=O)O)c1nc2ccc(CCc3ccc4nc([C@H](CC)NC(=O)OCc5ccccc5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C31H34N6O4/c1-3-22(36-30(38)39)28-32-24-14-12-19(16-26(24)34-28)10-11-20-13-15-25-27(17-20)35-29(33-25)23(4-2)37-31(40)41-18-21-8-6-5-7-9-21/h5-9,12-17,22-23,36H,3-4,10-11,18H2,1-2H3,(H,32,34)(H,33,35)(H,37,40)(H,38,39)/t22-,23-/m0/s1
InChIKeyBZKYYSQCBAGRGT-GOTSBHOMSA-N
MW554.65 g/mol
LogP6.32
Rot. Bonds11

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

[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid (PubChem CID 67530809) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is [(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid
PubChem CID67530809
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid
SMILESCC[C@H](NC(=O)O)c1nc2ccc(CCc3ccc4nc([C@H](CC)NC(=O)OCc5ccccc5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C31H34N6O4/c1-3-22(36-30(38)39)28-32-24-14-12-19(16-26(24)34-28)10-11-20-13-15-25-27(17-20)35-29(33-25)23(4-2)37-31(40)41-18-21-8-6-5-7-9-21/h5-9,12-17,22-23,36H,3-4,10-11,18H2,1-2H3,(H,32,34)(H,33,35)(H,37,40)(H,38,39)/t22-,23-/m0/s1
InChIKeyBZKYYSQCBAGRGT-GOTSBHOMSA-N
XLogP6.32
TPSA145.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
(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
N-[1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 45182727
benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate
CID 55939947
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid?
The IUPAC name of [(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid (CID 67530809) is [(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid?
The canonical SMILES for [(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid is CC[C@H](NC(=O)O)c1nc2ccc(CCc3ccc4nc([C@H](CC)NC(=O)OCc5ccccc5)[nH]c4c3)cc2[nH]1.
What is the InChIKey of [(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid?
The InChIKey is BZKYYSQCBAGRGT-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-3-22(36-30(38)39)28-32-24-14-12-19(16-26(24)34-28)10-11-20-13-15-25-27(17-20)35-29(33-25)23(4-2)37-31(40)41-18-21-8-6-5-7-9-21/h5-9,12-17,22-23,36H,3-4,10-11,18H2,1-2H3,(H,32,34)(H,33,35)(H,37,40)(H,38,39)/t22-,23-/m0/s1.
What are the key properties of [(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid?
[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid has a molecular weight of 554.65 g/mol, XLogP of 6.32, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid is sourced from PubChem (CID 67530809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).