tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate

C39H48FN7O6 — CID 59404759

IUPACtert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN(Cc3nn[nH]n3)C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C39H48FN7O6/c1-26-10-6-11-29(22-26)34-31(13-7-14-32(34)40)39(51,19-9-20-41-36(49)52-5)30-12-8-21-46(24-30)35(48)28-17-15-27(16-18-28)23-47(25-33-42-44-45-43-33)37(50)53-38(2,3)4/h6-7,10-11,13-18,22,30,51H,8-9,12,19-21,23-25H2,1-5H3,(H,41,49)(H,42,43,44,45)/t30-,39?/m1/s1
InChIKeyBADXGLKERCWQHR-HOPWYFMXSA-N
MW729.85 g/mol
LogP6.13
Rot. Bonds12

About tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate

tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate (PubChem CID 59404759) has the molecular formula C39H48FN7O6 and a molecular weight of 729.85 g/mol. Its IUPAC name is tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate
PubChem CID59404759
Molecular FormulaC39H48FN7O6
Molecular Weight729.85 g/mol
Exact Mass729.37
IUPAC Nametert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN(Cc3nn[nH]n3)C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C39H48FN7O6/c1-26-10-6-11-29(22-26)34-31(13-7-14-32(34)40)39(51,19-9-20-41-36(49)52-5)30-12-8-21-46(24-30)35(48)28-17-15-27(16-18-28)23-47(25-33-42-44-45-43-33)37(50)53-38(2,3)4/h6-7,10-11,13-18,22,30,51H,8-9,12,19-21,23-25H2,1-5H3,(H,41,49)(H,42,43,44,45)/t30-,39?/m1/s1
InChIKeyBADXGLKERCWQHR-HOPWYFMXSA-N
XLogP6.13
TPSA162.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate with MolForge

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Related Compounds

methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate
CID 145490963
methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 59404689
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(4-formylbenzoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 59404719
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68517510
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68515234
tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]-N-methylcarbamate
CID 59404665
[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68516077
[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68519985
N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide
CID 68516618
4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid
CID 68517482
[4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate
CID 69176572
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate
CID 59404731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate (CID 59404759) is tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate is COC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN(Cc3nn[nH]n3)C(=O)OC(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate?
The InChIKey is BADXGLKERCWQHR-HOPWYFMXSA-N. The full InChI is InChI=1S/C39H48FN7O6/c1-26-10-6-11-29(22-26)34-31(13-7-14-32(34)40)39(51,19-9-20-41-36(49)52-5)30-12-8-21-46(24-30)35(48)28-17-15-27(16-18-28)23-47(25-33-42-44-45-43-33)37(50)53-38(2,3)4/h6-7,10-11,13-18,22,30,51H,8-9,12,19-21,23-25H2,1-5H3,(H,41,49)(H,42,43,44,45)/t30-,39?/m1/s1.
What are the key properties of tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate?
tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate has a molecular weight of 729.85 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate is sourced from PubChem (CID 59404759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).