methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate

C45H46N2O6S — CID 101057472

IUPACmethyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H46N2O6S/c1-30(2)27-40(47-44(50)53-28-39-37-21-13-11-19-35(37)36-20-12-14-22-38(36)39)42(48)46-41(43(49)52-4)29-54-45(31-15-7-5-8-16-31,32-17-9-6-10-18-32)33-23-25-34(51-3)26-24-33/h5-26,30,39-41H,27-29H2,1-4H3,(H,46,48)(H,47,50)/t40-,41-/m0/s1
InChIKeyYURYELDHGMKNMN-YATWDLPUSA-N
MW742.94 g/mol
LogP8.33
Rot. Bonds15

About methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate

methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate (PubChem CID 101057472) has the molecular formula C45H46N2O6S and a molecular weight of 742.94 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
PubChem CID101057472
Molecular FormulaC45H46N2O6S
Molecular Weight742.94 g/mol
Exact Mass742.31
IUPAC Namemethyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H46N2O6S/c1-30(2)27-40(47-44(50)53-28-39-37-21-13-11-19-35(37)36-20-12-14-22-38(36)39)42(48)46-41(43(49)52-4)29-54-45(31-15-7-5-8-16-31,32-17-9-6-10-18-32)33-23-25-34(51-3)26-24-33/h5-26,30,39-41H,27-29H2,1-4H3,(H,46,48)(H,47,50)/t40-,41-/m0/s1
InChIKeyYURYELDHGMKNMN-YATWDLPUSA-N
XLogP8.33
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 71579110
methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 46842149
(4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate
CID 59625103
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
(2R)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 87985260
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 87352571
9H-fluoren-9-ylmethyl N-[(2R)-1-(cyclohexylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 118626870
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 129083121

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate (CID 101057472) is methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate is COC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
The InChIKey is YURYELDHGMKNMN-YATWDLPUSA-N. The full InChI is InChI=1S/C45H46N2O6S/c1-30(2)27-40(47-44(50)53-28-39-37-21-13-11-19-35(37)36-20-12-14-22-38(36)39)42(48)46-41(43(49)52-4)29-54-45(31-15-7-5-8-16-31,32-17-9-6-10-18-32)33-23-25-34(51-3)26-24-33/h5-26,30,39-41H,27-29H2,1-4H3,(H,46,48)(H,47,50)/t40-,41-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate has a molecular weight of 742.94 g/mol, XLogP of 8.33, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate is sourced from PubChem (CID 101057472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).