methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate

C27H37N3O6 — CID 143964238

IUPACmethyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC)CN1C(=O)CNC(=O)NCCCCCCc1cc2ccccc2cc1OC
InChIInChI=1S/C27H37N3O6/c1-34-22-16-23(26(32)36-3)30(18-22)25(31)17-29-27(33)28-13-9-5-4-6-12-21-14-19-10-7-8-11-20(19)15-24(21)35-2/h7-8,10-11,14-15,22-23H,4-6,9,12-13,16-18H2,1-3H3,(H2,28,29,33)/t22-,23-/m0/s1
InChIKeyKFHPHJURAFQMJS-GOTSBHOMSA-N
MW499.61 g/mol
LogP3.04
Rot. Bonds12

About methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 143964238) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID143964238
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Namemethyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC)CN1C(=O)CNC(=O)NCCCCCCc1cc2ccccc2cc1OC
InChIInChI=1S/C27H37N3O6/c1-34-22-16-23(26(32)36-3)30(18-22)25(31)17-29-27(33)28-13-9-5-4-6-12-21-14-19-10-7-8-11-20(19)15-24(21)35-2/h7-8,10-11,14-15,22-23H,4-6,9,12-13,16-18H2,1-3H3,(H2,28,29,33)/t22-,23-/m0/s1
InChIKeyKFHPHJURAFQMJS-GOTSBHOMSA-N
XLogP3.04
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
CID 100705279
methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 100704929
[(Z)-5-(3-methoxynaphthalen-2-yl)pent-4-enyl] N-[2-(4-methoxy-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143964230
methyl (2S,4S)-4-methoxy-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 99984117
1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217263
methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 99984230
(2S,4R)-4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 154005523
methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 145379374
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47070585
4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359689
1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120534457

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate (CID 143964238) is methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC)CN1C(=O)CNC(=O)NCCCCCCc1cc2ccccc2cc1OC.
What is the InChIKey of methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is KFHPHJURAFQMJS-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-34-22-16-23(26(32)36-3)30(18-22)25(31)17-29-27(33)28-13-9-5-4-6-12-21-14-19-10-7-8-11-20(19)15-24(21)35-2/h7-8,10-11,14-15,22-23H,4-6,9,12-13,16-18H2,1-3H3,(H2,28,29,33)/t22-,23-/m0/s1.
What are the key properties of methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-methoxy-1-[2-[6-(3-methoxynaphthalen-2-yl)hexylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143964238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).