tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate

C46H48N2O5S — CID 167540455

IUPACtert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
SMILESCN(CCCC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C46H48N2O5S/c1-45(2,3)53-44(51)48(4)30-18-29-42(49)41(47-43(50)52-31-40-38-27-16-14-25-36(38)37-26-15-17-28-39(37)40)32-54-46(33-19-8-5-9-20-33,34-21-10-6-11-22-34)35-23-12-7-13-24-35/h5-17,19-28,40-41H,18,29-32H2,1-4H3,(H,47,50)/t41-/m0/s1
InChIKeyPPBRWNZXTNJPQI-RWYGWLOXSA-N
MW740.97 g/mol
LogP9.84
Rot. Bonds14

About tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate

tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate (PubChem CID 167540455) has the molecular formula C46H48N2O5S and a molecular weight of 740.97 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
PubChem CID167540455
Molecular FormulaC46H48N2O5S
Molecular Weight740.97 g/mol
Exact Mass740.33
IUPAC Nametert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
SMILESCN(CCCC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C46H48N2O5S/c1-45(2,3)53-44(51)48(4)30-18-29-42(49)41(47-43(50)52-31-40-38-27-16-14-25-36(38)37-26-15-17-28-39(37)40)32-54-46(33-19-8-5-9-20-33,34-21-10-6-11-22-34)35-23-12-7-13-24-35/h5-17,19-28,40-41H,18,29-32H2,1-4H3,(H,47,50)/t41-/m0/s1
InChIKeyPPBRWNZXTNJPQI-RWYGWLOXSA-N
XLogP9.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.97
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
(2R)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 87985260
8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate
CID 162144693
9H-fluoren-9-ylmethyl N-[(2R)-1-(cyclohexylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 118626870
tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate
CID 59222902
9H-fluoren-9-ylmethyl N-(1-oxo-3-tritylsulfanylpropan-2-yl)carbamate
CID 75982876
9H-fluoren-9-ylmethyl N-[(2R)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 53230059
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
CID 87239603
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175959633

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate (CID 167540455) is tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate is CN(CCCC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate?
The InChIKey is PPBRWNZXTNJPQI-RWYGWLOXSA-N. The full InChI is InChI=1S/C46H48N2O5S/c1-45(2,3)53-44(51)48(4)30-18-29-42(49)41(47-43(50)52-31-40-38-27-16-14-25-36(38)37-26-15-17-28-39(37)40)32-54-46(33-19-8-5-9-20-33,34-21-10-6-11-22-34)35-23-12-7-13-24-35/h5-17,19-28,40-41H,18,29-32H2,1-4H3,(H,47,50)/t41-/m0/s1.
What are the key properties of tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate?
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate has a molecular weight of 740.97 g/mol, XLogP of 9.84, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate is sourced from PubChem (CID 167540455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).