tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate

C42H77N3O7Si — CID 23625960

IUPACtert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
SMILESCOCCCCc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C42H77N3O7Si/c1-28(2)32(24-30-20-21-35(50-14)31(23-30)19-17-18-22-49-13)25-34(45-39(48)51-40(5,6)7)36(52-53(15,16)41(8,9)10)26-33(29(3)4)37(46)44-27-42(11,12)38(43)47/h20-21,23,28-29,32-34,36H,17-19,22,24-27H2,1-16H3,(H2,43,47)(H,44,46)(H,45,48)/t32-,33-,34-,36-/m0/s1
InChIKeyPYIKENKZPBIBTA-RRNXAADDSA-N
MW764.18 g/mol
LogP8.44
Rot. Bonds22

About tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate

tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 23625960) has the molecular formula C42H77N3O7Si and a molecular weight of 764.18 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
PubChem CID23625960
Molecular FormulaC42H77N3O7Si
Molecular Weight764.18 g/mol
Exact Mass763.55
IUPAC Nametert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
SMILESCOCCCCc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C42H77N3O7Si/c1-28(2)32(24-30-20-21-35(50-14)31(23-30)19-17-18-22-49-13)25-34(45-39(48)51-40(5,6)7)36(52-53(15,16)41(8,9)10)26-33(29(3)4)37(46)44-27-42(11,12)38(43)47/h20-21,23,28-29,32-34,36H,17-19,22,24-27H2,1-16H3,(H2,43,47)(H,44,46)(H,45,48)/t32-,33-,34-,36-/m0/s1
InChIKeyPYIKENKZPBIBTA-RRNXAADDSA-N
XLogP8.44
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.18
LogP ≤ 58.44
H-Bond Donors ≤ 53
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 tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate (CID 23625960) is tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate is COCCCCc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)ccc1OC.
What is the InChIKey of tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate?
The InChIKey is PYIKENKZPBIBTA-RRNXAADDSA-N. The full InChI is InChI=1S/C42H77N3O7Si/c1-28(2)32(24-30-20-21-35(50-14)31(23-30)19-17-18-22-49-13)25-34(45-39(48)51-40(5,6)7)36(52-53(15,16)41(8,9)10)26-33(29(3)4)37(46)44-27-42(11,12)38(43)47/h20-21,23,28-29,32-34,36H,17-19,22,24-27H2,1-16H3,(H2,43,47)(H,44,46)(H,45,48)/t32-,33-,34-,36-/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate?
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 764.18 g/mol, XLogP of 8.44, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 23625960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).