methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C28H45ClN4O4 — CID 46224925

IUPACmethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C28H45ClN4O4/c1-3-30-19-25(17-21-9-5-4-6-10-21)32-27(34)33-15-8-12-23(20-33)26(22-11-7-13-24(29)18-22)37-16-14-31-28(35)36-2/h7,11,13,18,21,23,25-26,30H,3-6,8-10,12,14-17,19-20H2,1-2H3,(H,31,35)(H,32,34)/t23-,25+,26+/m1/s1
InChIKeySSLDDKUPAOUXLL-AFESJLNVSA-N
MW537.15 g/mol
LogP5.12
Rot. Bonds12

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

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 46224925) has the molecular formula C28H45ClN4O4 and a molecular weight of 537.15 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID46224925
Molecular FormulaC28H45ClN4O4
Molecular Weight537.15 g/mol
Exact Mass536.31
IUPAC Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C28H45ClN4O4/c1-3-30-19-25(17-21-9-5-4-6-10-21)32-27(34)33-15-8-12-23(20-33)26(22-11-7-13-24(29)18-22)37-16-14-31-28(35)36-2/h7,11,13,18,21,23,25-26,30H,3-6,8-10,12,14-17,19-20H2,1-2H3,(H,31,35)(H,32,34)/t23-,25+,26+/m1/s1
InChIKeySSLDDKUPAOUXLL-AFESJLNVSA-N
XLogP5.12
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.15
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 46224925) is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1.
What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is SSLDDKUPAOUXLL-AFESJLNVSA-N. The full InChI is InChI=1S/C28H45ClN4O4/c1-3-30-19-25(17-21-9-5-4-6-10-21)32-27(34)33-15-8-12-23(20-33)26(22-11-7-13-24(29)18-22)37-16-14-31-28(35)36-2/h7,11,13,18,21,23,25-26,30H,3-6,8-10,12,14-17,19-20H2,1-2H3,(H,31,35)(H,32,34)/t23-,25+,26+/m1/s1.
What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 537.15 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(ethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 46224925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).