tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate

C32H50F2N4O7 — CID 68713475

IUPACtert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(c1cc(F)cc(F)c1O)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H50F2N4O7/c1-32(2,3)45-31(42)37(4)20-24(16-21-10-7-6-8-11-21)36-29(40)38-14-9-12-22(19-38)28(44-15-13-35-30(41)43-5)25-17-23(33)18-26(34)27(25)39/h17-18,21-22,24,28,39H,6-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t22-,24+,28?/m1/s1
InChIKeySWRPRQODSZRKOG-PNUNLRLTSA-N
MW640.77 g/mol
LogP5.71
Rot. Bonds11

About tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate

tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate (PubChem CID 68713475) has the molecular formula C32H50F2N4O7 and a molecular weight of 640.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate
PubChem CID68713475
Molecular FormulaC32H50F2N4O7
Molecular Weight640.77 g/mol
Exact Mass640.36
IUPAC Nametert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(c1cc(F)cc(F)c1O)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H50F2N4O7/c1-32(2,3)45-31(42)37(4)20-24(16-21-10-7-6-8-11-21)36-29(40)38-14-9-12-22(19-38)28(44-15-13-35-30(41)43-5)25-17-23(33)18-26(34)27(25)39/h17-18,21-22,24,28,39H,6-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t22-,24+,28?/m1/s1
InChIKeySWRPRQODSZRKOG-PNUNLRLTSA-N
XLogP5.71
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate with MolForge

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Related Compounds

methyl N-[2-[(R)-(5-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 46224857
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]ethyl]carbamate
CID 16717890
2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate
CID 67365837
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 59201497
2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68713249
methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68714173
3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid
CID 69262213
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
methyl N-[2-[(R)-(2,3-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201554
2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68711199
methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 66862574
methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 87372513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate (CID 68713475) is tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate is COC(=O)NCCOC(c1cc(F)cc(F)c1O)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate?
The InChIKey is SWRPRQODSZRKOG-PNUNLRLTSA-N. The full InChI is InChI=1S/C32H50F2N4O7/c1-32(2,3)45-31(42)37(4)20-24(16-21-10-7-6-8-11-21)36-29(40)38-14-9-12-22(19-38)28(44-15-13-35-30(41)43-5)25-17-23(33)18-26(34)27(25)39/h17-18,21-22,24,28,39H,6-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t22-,24+,28?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate?
tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate has a molecular weight of 640.77 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-cyclohexyl-2-[[(3R)-3-[(3,5-difluoro-2-hydroxyphenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 68713475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).