methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate

C41H43NO6S — CID 58572221

IUPACmethyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate
SMILESCOC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C41H43NO6S/c1-27(2)22-36(37(43)25-38(41(46)47-3)49-30-16-8-5-9-17-30)42-40(45)29(23-28-14-6-4-7-15-28)24-39(44)48-26-35-33-20-12-10-18-31(33)32-19-11-13-21-34(32)35/h4-21,27,29,35-36,38H,22-26H2,1-3H3,(H,42,45)/t29-,36+,38?/m1/s1
InChIKeyISQKKCPYEGADDV-ZPDUNMMLSA-N
MW677.86 g/mol
LogP7.42
Rot. Bonds16

About methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate

methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate (PubChem CID 58572221) has the molecular formula C41H43NO6S and a molecular weight of 677.86 g/mol. Its IUPAC name is methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate
PubChem CID58572221
Molecular FormulaC41H43NO6S
Molecular Weight677.86 g/mol
Exact Mass677.28
IUPAC Namemethyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate
SMILESCOC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C41H43NO6S/c1-27(2)22-36(37(43)25-38(41(46)47-3)49-30-16-8-5-9-17-30)42-40(45)29(23-28-14-6-4-7-15-28)24-39(44)48-26-35-33-20-12-10-18-31(33)32-19-11-13-21-34(32)35/h4-21,27,29,35-36,38H,22-26H2,1-3H3,(H,42,45)/t29-,36+,38?/m1/s1
InChIKeyISQKKCPYEGADDV-ZPDUNMMLSA-N
XLogP7.42
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 163737843
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 98754162
9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 95369684
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 163403751
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
CID 158828897
(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate?
The IUPAC name of methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate (CID 58572221) is methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate.
What is the SMILES notation for methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate?
The canonical SMILES for methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate is COC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate?
The InChIKey is ISQKKCPYEGADDV-ZPDUNMMLSA-N. The full InChI is InChI=1S/C41H43NO6S/c1-27(2)22-36(37(43)25-38(41(46)47-3)49-30-16-8-5-9-17-30)42-40(45)29(23-28-14-6-4-7-15-28)24-39(44)48-26-35-33-20-12-10-18-31(33)32-19-11-13-21-34(32)35/h4-21,27,29,35-36,38H,22-26H2,1-3H3,(H,42,45)/t29-,36+,38?/m1/s1.
What are the key properties of methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate?
methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate has a molecular weight of 677.86 g/mol, XLogP of 7.42, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate is sourced from PubChem (CID 58572221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).