2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate

C32H53FN4O7Si — CID 67365837

IUPAC2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCOC2)CN(C)C(=O)OCC[Si](C)(C)C)C1
InChIInChI=1S/C32H53FN4O7Si/c1-36(32(40)44-17-18-45(3,4)5)22-28(19-24-9-8-15-42-23-24)35-30(38)37-14-7-11-26(21-37)29(25-10-6-12-27(33)20-25)43-16-13-34-31(39)41-2/h6,10,12,20,24,26,28-29H,7-9,11,13-19,21-23H2,1-5H3,(H,34,39)(H,35,38)/t24?,26-,28+,29+/m1/s1
InChIKeyIWIAXADGEPFCBW-QRGAJFTMSA-N
MW652.88 g/mol
LogP5.25
Rot. Bonds14

About 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate

2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate (PubChem CID 67365837) has the molecular formula C32H53FN4O7Si and a molecular weight of 652.88 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate
PubChem CID67365837
Molecular FormulaC32H53FN4O7Si
Molecular Weight652.88 g/mol
Exact Mass652.37
IUPAC Name2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate
SMILESCOC(=O)NCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCOC2)CN(C)C(=O)OCC[Si](C)(C)C)C1
InChIInChI=1S/C32H53FN4O7Si/c1-36(32(40)44-17-18-45(3,4)5)22-28(19-24-9-8-15-42-23-24)35-30(38)37-14-7-11-26(21-37)29(25-10-6-12-27(33)20-25)43-16-13-34-31(39)41-2/h6,10,12,20,24,26,28-29H,7-9,11,13-19,21-23H2,1-5H3,(H,34,39)(H,35,38)/t24?,26-,28+,29+/m1/s1
InChIKeyIWIAXADGEPFCBW-QRGAJFTMSA-N
XLogP5.25
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate with MolForge

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Related Compounds

methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 67365160
methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 87372513
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 59201497
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-(6,6-dimethyloxan-3-yl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 59201582
methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 24812281
methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68714173
methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 66862574
methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 157108333
methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate
CID 24812373
methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 68713262
methyl N-[2-[(R)-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 59201727
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201465

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate (CID 67365837) is 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate is COC(=O)NCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCOC2)CN(C)C(=O)OCC[Si](C)(C)C)C1.
What is the InChIKey of 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate?
The InChIKey is IWIAXADGEPFCBW-QRGAJFTMSA-N. The full InChI is InChI=1S/C32H53FN4O7Si/c1-36(32(40)44-17-18-45(3,4)5)22-28(19-24-9-8-15-42-23-24)35-30(38)37-14-7-11-26(21-37)29(25-10-6-12-27(33)20-25)43-16-13-34-31(39)41-2/h6,10,12,20,24,26,28-29H,7-9,11,13-19,21-23H2,1-5H3,(H,34,39)(H,35,38)/t24?,26-,28+,29+/m1/s1.
What are the key properties of 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate?
2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate has a molecular weight of 652.88 g/mol, XLogP of 5.25, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate is sourced from PubChem (CID 67365837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).