methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate

C27H44N4O4 — CID 46224954

IUPACmethyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccccc2)C1
InChIInChI=1S/C27H44N4O4/c1-28-19-24(18-21-10-5-3-6-11-21)30-26(32)31-16-9-14-23(20-31)25(22-12-7-4-8-13-22)35-17-15-29-27(33)34-2/h4,7-8,12-13,21,23-25,28H,3,5-6,9-11,14-20H2,1-2H3,(H,29,33)(H,30,32)/t23-,24+,25+/m1/s1
InChIKeyKMSVWMVTLQDFRV-DSITVLBTSA-N
MW488.67 g/mol
LogP4.08
Rot. Bonds11

About methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate (PubChem CID 46224954) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
PubChem CID46224954
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Namemethyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccccc2)C1
InChIInChI=1S/C27H44N4O4/c1-28-19-24(18-21-10-5-3-6-11-21)30-26(32)31-16-9-14-23(20-31)25(22-12-7-4-8-13-22)35-17-15-29-27(33)34-2/h4,7-8,12-13,21,23-25,28H,3,5-6,9-11,14-20H2,1-2H3,(H,29,33)(H,30,32)/t23-,24+,25+/m1/s1
InChIKeyKMSVWMVTLQDFRV-DSITVLBTSA-N
XLogP4.08
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate (CID 46224954) is methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccccc2)C1.
What is the InChIKey of methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate?
The InChIKey is KMSVWMVTLQDFRV-DSITVLBTSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-28-19-24(18-21-10-5-3-6-11-21)30-26(32)31-16-9-14-23(20-31)25(22-12-7-4-8-13-22)35-17-15-29-27(33)34-2/h4,7-8,12-13,21,23-25,28H,3,5-6,9-11,14-20H2,1-2H3,(H,29,33)(H,30,32)/t23-,24+,25+/m1/s1.
What are the key properties of methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate?
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate has a molecular weight of 488.67 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate is sourced from PubChem (CID 46224954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).