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

C28H46N4O5 — CID 91443996

IUPACmethyl N-[2-[(R)-[5-[[(2R)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
SMILESCNC[C@@H](C[C@H]1CCC(C)(C)OC1)NC(=O)C1CNCC([C@@H](OCCNC(=O)OC)c2ccccc2)C1
InChIInChI=1S/C28H46N4O5/c1-28(2)11-10-20(19-37-28)14-24(18-29-3)32-26(33)23-15-22(16-30-17-23)25(21-8-6-5-7-9-21)36-13-12-31-27(34)35-4/h5-9,20,22-25,29-30H,10-19H2,1-4H3,(H,31,34)(H,32,33)/t20-,22?,23?,24-,25+/m1/s1
InChIKeyLXUQNOWOKXYJCN-YMKVEUNKSA-N
MW518.70 g/mol
LogP2.63
Rot. Bonds12

About 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

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 (PubChem CID 91443996) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[5-[[(2R)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
PubChem CID91443996
Molecular FormulaC28H46N4O5
Molecular Weight518.70 g/mol
Exact Mass518.35
IUPAC Namemethyl N-[2-[(R)-[5-[[(2R)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
SMILESCNC[C@@H](C[C@H]1CCC(C)(C)OC1)NC(=O)C1CNCC([C@@H](OCCNC(=O)OC)c2ccccc2)C1
InChIInChI=1S/C28H46N4O5/c1-28(2)11-10-20(19-37-28)14-24(18-29-3)32-26(33)23-15-22(16-30-17-23)25(21-8-6-5-7-9-21)36-13-12-31-27(34)35-4/h5-9,20,22-25,29-30H,10-19H2,1-4H3,(H,31,34)(H,32,33)/t20-,22?,23?,24-,25+/m1/s1
InChIKeyLXUQNOWOKXYJCN-YMKVEUNKSA-N
XLogP2.63
TPSA109.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC[C@@H](C[C@H]1CCC(C)(C)OC1)NC(=O)C1CNCC([C@@H](OCCNC(=O)OC)c2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is LXUQNOWOKXYJCN-YMKVEUNKSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-28(2)11-10-20(19-37-28)14-24(18-29-3)32-26(33)23-15-22(16-30-17-23)25(21-8-6-5-7-9-21)36-13-12-31-27(34)35-4/h5-9,20,22-25,29-30H,10-19H2,1-4H3,(H,31,34)(H,32,33)/t20-,22?,23?,24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.70 g/mol, XLogP of 2.63, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91443996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).