tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate

C44H70N4O5Si — CID 54088672

IUPACtert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate
SMILES[3H]c1ccc(C[C@@](CC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(O[Si](C)(C)CCCC)C(=O)N[C@H](C(=O)N2CCC(NC)CC2)C2CCCCC2)cc1
InChIInChI=1S/C44H70N4O5Si/c1-8-9-31-54(6,7)53-44(33-35-21-15-11-16-22-35,28-25-38(32-34-19-13-10-14-20-34)46-42(51)52-43(2,3)4)41(50)47-39(36-23-17-12-18-24-36)40(49)48-29-26-37(45-5)27-30-48/h10-11,13-16,19-22,36-39,45H,8-9,12,17-18,23-33H2,1-7H3,(H,46,51)(H,47,50)/t38-,39-,44+/m0/s1/i11T
InChIKeyMSHSDONNXFTEOU-ISHBAQMDSA-N
MW765.16 g/mol
LogP8.18
Rot. Bonds18

About tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate

tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate (PubChem CID 54088672) has the molecular formula C44H70N4O5Si and a molecular weight of 765.16 g/mol. Its IUPAC name is tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate
PubChem CID54088672
Molecular FormulaC44H70N4O5Si
Molecular Weight765.16 g/mol
Exact Mass764.52
IUPAC Nametert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate
SMILES[3H]c1ccc(C[C@@](CC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(O[Si](C)(C)CCCC)C(=O)N[C@H](C(=O)N2CCC(NC)CC2)C2CCCCC2)cc1
InChIInChI=1S/C44H70N4O5Si/c1-8-9-31-54(6,7)53-44(33-35-21-15-11-16-22-35,28-25-38(32-34-19-13-10-14-20-34)46-42(51)52-43(2,3)4)41(50)47-39(36-23-17-12-18-24-36)40(49)48-29-26-37(45-5)27-30-48/h10-11,13-16,19-22,36-39,45H,8-9,12,17-18,23-33H2,1-7H3,(H,46,51)(H,47,50)/t38-,39-,44+/m0/s1/i11T
InChIKeyMSHSDONNXFTEOU-ISHBAQMDSA-N
XLogP8.18
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.16
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate with MolForge

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Related Compounds

CID 44328473
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CID 453547
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CID 468575
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CID 88141724
CID 88141724
CID 88141973
CID 88141973
CID 88142599
CID 88142599
CID 88381314
CID 88381314
CID 88381329
CID 88381329
CID 88381379
CID 88381379
CID 177692254
CID 177692254
CID 53668409
CID 53668409
CID 53692670
CID 53692670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate (CID 54088672) is tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate is [3H]c1ccc(C[C@@](CC[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(O[Si](C)(C)CCCC)C(=O)N[C@H](C(=O)N2CCC(NC)CC2)C2CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate?
The InChIKey is MSHSDONNXFTEOU-ISHBAQMDSA-N. The full InChI is InChI=1S/C44H70N4O5Si/c1-8-9-31-54(6,7)53-44(33-35-21-15-11-16-22-35,28-25-38(32-34-19-13-10-14-20-34)46-42(51)52-43(2,3)4)41(50)47-39(36-23-17-12-18-24-36)40(49)48-29-26-37(45-5)27-30-48/h10-11,13-16,19-22,36-39,45H,8-9,12,17-18,23-33H2,1-7H3,(H,46,51)(H,47,50)/t38-,39-,44+/m0/s1/i11T.
What are the key properties of tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate?
tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate has a molecular weight of 765.16 g/mol, XLogP of 8.18, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5R)-5-[butyl(dimethyl)silyl]oxy-6-[[(1S)-1-cyclohexyl-2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]-6-oxo-1-phenyl-5-[(4-tritiophenyl)methyl]hexan-2-yl]carbamate is sourced from PubChem (CID 54088672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).