tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate

C48H66FN3O9Si — CID 58005533

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cc(OCOCC[Si](C)(C)C)cc(OCc3cc(OC)cc(OC)c3)c2)C2CC2)c2c(F)cccc21
InChIInChI=1S/C48H66FN3O9Si/c1-48(2,3)61-47(54)51-18-16-41(42(30-51)46(53)52(36-14-15-36)29-35-28-50(17-11-19-55-4)44-13-10-12-43(49)45(35)44)34-24-39(27-40(25-34)60-32-58-20-21-62(7,8)9)59-31-33-22-37(56-5)26-38(23-33)57-6/h10,12-13,22-28,36,41-42H,11,14-21,29-32H2,1-9H3/t41-,42+/m1/s1
InChIKeyRRNAXJFGMBYUQX-HLFYWILQSA-N
MW876.15 g/mol
LogP9.64
Rot. Bonds20

About tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 58005533) has the molecular formula C48H66FN3O9Si and a molecular weight of 876.15 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate
PubChem CID58005533
Molecular FormulaC48H66FN3O9Si
Molecular Weight876.15 g/mol
Exact Mass875.46
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cc(OCOCC[Si](C)(C)C)cc(OCc3cc(OC)cc(OC)c3)c2)C2CC2)c2c(F)cccc21
InChIInChI=1S/C48H66FN3O9Si/c1-48(2,3)61-47(54)51-18-16-41(42(30-51)46(53)52(36-14-15-36)29-35-28-50(17-11-19-55-4)44-13-10-12-43(49)45(35)44)34-24-39(27-40(25-34)60-32-58-20-21-62(7,8)9)59-31-33-22-37(56-5)26-38(23-33)57-6/h10,12-13,22-28,36,41-42H,11,14-21,29-32H2,1-9H3/t41-,42+/m1/s1
InChIKeyRRNAXJFGMBYUQX-HLFYWILQSA-N
XLogP9.64
TPSA110.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.15
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-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

tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate
CID 58005926
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate
CID 58006084
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate
CID 58005702
tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate
CID 70894594
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 58006114
1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 58005525
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
CID 58006032
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-nitrophenyl)phenyl]piperidine-1-carboxylate
CID 58006033
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate
CID 58005935
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate
CID 58483670
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate
CID 58005868
2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid
CID 58005600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate (CID 58005533) is tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cc(OCOCC[Si](C)(C)C)cc(OCc3cc(OC)cc(OC)c3)c2)C2CC2)c2c(F)cccc21.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is RRNAXJFGMBYUQX-HLFYWILQSA-N. The full InChI is InChI=1S/C48H66FN3O9Si/c1-48(2,3)61-47(54)51-18-16-41(42(30-51)46(53)52(36-14-15-36)29-35-28-50(17-11-19-55-4)44-13-10-12-43(49)45(35)44)34-24-39(27-40(25-34)60-32-58-20-21-62(7,8)9)59-31-33-22-37(56-5)26-38(23-33)57-6/h10,12-13,22-28,36,41-42H,11,14-21,29-32H2,1-9H3/t41-,42+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 876.15 g/mol, XLogP of 9.64, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).