tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate

C30H46FN5O6 — CID 58355446

IUPACtert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N(C)OC)CN(C(=O)OC(C)(C)C)C2)nc2ccc(F)cc21
InChIInChI=1S/C30H46FN5O6/c1-20(2)17-36(23-15-21(27(37)33(6)41-8)18-34(19-23)29(39)42-30(3,4)5)28(38)26-32-24-12-11-22(31)16-25(24)35(26)13-9-10-14-40-7/h11-12,16,20-21,23H,9-10,13-15,17-19H2,1-8H3/t21-,23+/m1/s1
InChIKeyRTPCQFBIYVADPM-GGAORHGYSA-N
MW591.73 g/mol
LogP4.35
Rot. Bonds11

About tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 58355446) has the molecular formula C30H46FN5O6 and a molecular weight of 591.73 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
PubChem CID58355446
Molecular FormulaC30H46FN5O6
Molecular Weight591.73 g/mol
Exact Mass591.34
IUPAC Nametert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N(C)OC)CN(C(=O)OC(C)(C)C)C2)nc2ccc(F)cc21
InChIInChI=1S/C30H46FN5O6/c1-20(2)17-36(23-15-21(27(37)33(6)41-8)18-34(19-23)29(39)42-30(3,4)5)28(38)26-32-24-12-11-22(31)16-25(24)35(26)13-9-10-14-40-7/h11-12,16,20-21,23H,9-10,13-15,17-19H2,1-8H3/t21-,23+/m1/s1
InChIKeyRTPCQFBIYVADPM-GGAORHGYSA-N
XLogP4.35
TPSA106.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 58355111
(3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 67321960
tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 58355470
tert-butyl (3S,5R)-3-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 58355248
tert-butyl (5R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355542
tert-butyl (3R,5R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 70883466
N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321154
6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 59356589
3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid
CID 58355100
N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321031
(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride
CID 67320540
N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane
CID 143914359

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate (CID 58355446) is tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N(C)OC)CN(C(=O)OC(C)(C)C)C2)nc2ccc(F)cc21.
What is the InChIKey of tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is RTPCQFBIYVADPM-GGAORHGYSA-N. The full InChI is InChI=1S/C30H46FN5O6/c1-20(2)17-36(23-15-21(27(37)33(6)41-8)18-34(19-23)29(39)42-30(3,4)5)28(38)26-32-24-12-11-22(31)16-25(24)35(26)13-9-10-14-40-7/h11-12,16,20-21,23H,9-10,13-15,17-19H2,1-8H3/t21-,23+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 591.73 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58355446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).