tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

C54H58N4O9S — CID 87289818

IUPACtert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILESCOC(=O)CNC(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)N(C(=O)OC)C2c3ccccc3-c3ccccc32)CCC1
InChIInChI=1S/C54H58N4O9S/c1-52(2,3)67-45(59)31-30-44(58(51(64)66-5)47-41-28-17-15-26-39(41)40-27-16-18-29-42(40)47)49(62)56-43(48(61)57-53(32-19-33-53)50(63)55-34-46(60)65-4)35-68-54(36-20-9-6-10-21-36,37-22-11-7-12-23-37)38-24-13-8-14-25-38/h6-18,20-29,43-44,47H,19,30-35H2,1-5H3,(H,55,63)(H,56,62)(H,57,61)/t43-,44-/m1/s1
InChIKeyQPDGFMQUCNUOSB-NDOUMJCMSA-N
MW939.14 g/mol
LogP7.85
Rot. Bonds18

About tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (PubChem CID 87289818) has the molecular formula C54H58N4O9S and a molecular weight of 939.14 g/mol. Its IUPAC name is tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
PubChem CID87289818
Molecular FormulaC54H58N4O9S
Molecular Weight939.14 g/mol
Exact Mass938.39
IUPAC Nametert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILESCOC(=O)CNC(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)N(C(=O)OC)C2c3ccccc3-c3ccccc32)CCC1
InChIInChI=1S/C54H58N4O9S/c1-52(2,3)67-45(59)31-30-44(58(51(64)66-5)47-41-28-17-15-26-39(41)40-27-16-18-29-42(40)47)49(62)56-43(48(61)57-53(32-19-33-53)50(63)55-34-46(60)65-4)35-68-54(36-20-9-6-10-21-36,37-22-11-7-12-23-37)38-24-13-8-14-25-38/h6-18,20-29,43-44,47H,19,30-35H2,1-5H3,(H,55,63)(H,56,62)(H,57,61)/t43-,44-/m1/s1
InChIKeyQPDGFMQUCNUOSB-NDOUMJCMSA-N
XLogP7.85
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.14
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate
CID 86653405
tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 87240519
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
8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate
CID 69298741
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
4-O-tert-butyl 1-O-methyl (2S)-2-[[(2R,5S)-5-amino-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-2-(tritylsulfanylmethyl)octanoyl]amino]butanedioate
CID 58468545
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
tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 173062718
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
CID 167540455
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 87352571
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate
CID 175943238

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (CID 87289818) is tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is COC(=O)CNC(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)N(C(=O)OC)C2c3ccccc3-c3ccccc32)CCC1.
What is the InChIKey of tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is QPDGFMQUCNUOSB-NDOUMJCMSA-N. The full InChI is InChI=1S/C54H58N4O9S/c1-52(2,3)67-45(59)31-30-44(58(51(64)66-5)47-41-28-17-15-26-39(41)40-27-16-18-29-42(40)47)49(62)56-43(48(61)57-53(32-19-33-53)50(63)55-34-46(60)65-4)35-68-54(36-20-9-6-10-21-36,37-22-11-7-12-23-37)38-24-13-8-14-25-38/h6-18,20-29,43-44,47H,19,30-35H2,1-5H3,(H,55,63)(H,56,62)(H,57,61)/t43-,44-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 939.14 g/mol, XLogP of 7.85, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 87289818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).