benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate

C35H50N4O6 — CID 69262866

IUPACbenzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(c1ccccc1)C1CNCC(C(=O)N[C@H](CC2CCCCC2)CN(C)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H50N4O6/c1-39(35(42)45-25-27-14-8-4-9-15-27)24-31(20-26-12-6-3-7-13-26)38-33(40)30-21-29(22-36-23-30)32(28-16-10-5-11-17-28)44-19-18-37-34(41)43-2/h4-5,8-11,14-17,26,29-32,36H,3,6-7,12-13,18-25H2,1-2H3,(H,37,41)(H,38,40)/t29?,30?,31-,32?/m1/s1
InChIKeyWKKRKIGBBCDIPO-BFZIBUCPSA-N
MW622.81 g/mol
LogP5.05
Rot. Bonds14

About benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate

benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate (PubChem CID 69262866) has the molecular formula C35H50N4O6 and a molecular weight of 622.81 g/mol. Its IUPAC name is benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate
PubChem CID69262866
Molecular FormulaC35H50N4O6
Molecular Weight622.81 g/mol
Exact Mass622.37
IUPAC Namebenzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(c1ccccc1)C1CNCC(C(=O)N[C@H](CC2CCCCC2)CN(C)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H50N4O6/c1-39(35(42)45-25-27-14-8-4-9-15-27)24-31(20-26-12-6-3-7-13-26)38-33(40)30-21-29(22-36-23-30)32(28-16-10-5-11-17-28)44-19-18-37-34(41)43-2/h4-5,8-11,14-17,26,29-32,36H,3,6-7,12-13,18-25H2,1-2H3,(H,37,41)(H,38,40)/t29?,30?,31-,32?/m1/s1
InChIKeyWKKRKIGBBCDIPO-BFZIBUCPSA-N
XLogP5.05
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate with MolForge

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Related Compounds

methyl N-[2-[(R)-[5-[[(2R)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 91443996
benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate
CID 68713569
[(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
CID 68603515
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)-4-[methylamino-[(2S)-1-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 68708810
benzyl N-methyl-N-[[(3R)-piperidin-3-yl]methyl]carbamate
CID 96555658
[(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid
CID 68708237
methyl N-[2-[[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 68711615
methyl N-[2-[(R)-(3,5-dimethylphenyl)-piperidin-3-ylmethoxy]ethyl]carbamate
CID 141177757
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
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)-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 70315941

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate (CID 69262866) is benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate is COC(=O)NCCOC(c1ccccc1)C1CNCC(C(=O)N[C@H](CC2CCCCC2)CN(C)C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate?
The InChIKey is WKKRKIGBBCDIPO-BFZIBUCPSA-N. The full InChI is InChI=1S/C35H50N4O6/c1-39(35(42)45-25-27-14-8-4-9-15-27)24-31(20-26-12-6-3-7-13-26)38-33(40)30-21-29(22-36-23-30)32(28-16-10-5-11-17-28)44-19-18-37-34(41)43-2/h4-5,8-11,14-17,26,29-32,36H,3,6-7,12-13,18-25H2,1-2H3,(H,37,41)(H,38,40)/t29?,30?,31-,32?/m1/s1.
What are the key properties of benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate?
benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate has a molecular weight of 622.81 g/mol, XLogP of 5.05, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 69262866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).