benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate

C33H45N3O4 — CID 69245863

IUPACbenzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate
SMILESCCCn1c(CC[C@@H](C(=O)OCc2ccccc2)N(CC2CCCCC2)C(=O)OC(C)(C)C)nc2ccccc21
InChIInChI=1S/C33H45N3O4/c1-5-22-35-28-19-13-12-18-27(28)34-30(35)21-20-29(31(37)39-24-26-16-10-7-11-17-26)36(32(38)40-33(2,3)4)23-25-14-8-6-9-15-25/h7,10-13,16-19,25,29H,5-6,8-9,14-15,20-24H2,1-4H3/t29-/m0/s1
InChIKeyBJRWSVLVTNXOMP-LJAQVGFWSA-N
MW547.74 g/mol
LogP7.31
Rot. Bonds11

About benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate

benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate (PubChem CID 69245863) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate
PubChem CID69245863
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Namebenzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate
SMILESCCCn1c(CC[C@@H](C(=O)OCc2ccccc2)N(CC2CCCCC2)C(=O)OC(C)(C)C)nc2ccccc21
InChIInChI=1S/C33H45N3O4/c1-5-22-35-28-19-13-12-18-27(28)34-30(35)21-20-29(31(37)39-24-26-16-10-7-11-17-26)36(32(38)40-33(2,3)4)23-25-14-8-6-9-15-25/h7,10-13,16-19,25,29H,5-6,8-9,14-15,20-24H2,1-4H3/t29-/m0/s1
InChIKeyBJRWSVLVTNXOMP-LJAQVGFWSA-N
XLogP7.31
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate
CID 87750224
2-(cyclohexylmethylamino)-N-hydroxy-4-(1-propylbenzimidazol-2-yl)butanamide
CID 23148274
tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate
CID 86620502
benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
(2S)-2-amino-4-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-hydroxybutanamide
CID 87751286
N-[2-[1-(2-cyclohexylethyl)benzimidazol-2-yl]ethyl]-2-methylpropanamide
CID 955337
(2R)-2-amino-4-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-hydroxybutanamide
CID 87749531
2-(2-phenylethyl)-1-propylbenzimidazole
CID 969694
N-[[1-(2-cyclohexylethyl)benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970632
2-amino-N-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]butanamide
CID 23148423
N-[5-[1-(2-cyclohexylethyl)benzimidazol-2-yl]pentyl]-2-ethylbutanamide
CID 16988504
2,2-dimethyl-3-(1-propylbenzimidazol-2-yl)propanoic acid
CID 79753577

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate?
The IUPAC name of benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate (CID 69245863) is benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate.
What is the SMILES notation for benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate?
The canonical SMILES for benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate is CCCn1c(CC[C@@H](C(=O)OCc2ccccc2)N(CC2CCCCC2)C(=O)OC(C)(C)C)nc2ccccc21.
What is the InChIKey of benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate?
The InChIKey is BJRWSVLVTNXOMP-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-5-22-35-28-19-13-12-18-27(28)34-30(35)21-20-29(31(37)39-24-26-16-10-7-11-17-26)36(32(38)40-33(2,3)4)23-25-14-8-6-9-15-25/h7,10-13,16-19,25,29H,5-6,8-9,14-15,20-24H2,1-4H3/t29-/m0/s1.
What are the key properties of benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate?
benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate has a molecular weight of 547.74 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate is sourced from PubChem (CID 69245863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).