[(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C38H52N2O11S — CID 10652605

IUPAC[(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(=O)NCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC/C=C/COCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C38H52N2O11S/c1-28(41)39-27-52-26-34(40-37(44)50-25-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33)36(43)49-17-10-9-16-45-19-21-47-23-24-48-22-20-46-18-15-35(42)51-38(2,3)4/h5-14,33-34H,15-27H2,1-4H3,(H,39,41)(H,40,44)/b10-9+/t34-/m1/s1
InChIKeyRXQGEFDMCDMBAM-BJIHVEFSSA-N
MW744.90 g/mol
LogP4.62
Rot. Bonds24

About [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

[(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 10652605) has the molecular formula C38H52N2O11S and a molecular weight of 744.90 g/mol. Its IUPAC name is [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID10652605
Molecular FormulaC38H52N2O11S
Molecular Weight744.90 g/mol
Exact Mass744.33
IUPAC Name[(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(=O)NCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC/C=C/COCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C38H52N2O11S/c1-28(41)39-27-52-26-34(40-37(44)50-25-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33)36(43)49-17-10-9-16-45-19-21-47-23-24-48-22-20-46-18-15-35(42)51-38(2,3)4/h5-14,33-34H,15-27H2,1-4H3,(H,39,41)(H,40,44)/b10-9+/t34-/m1/s1
InChIKeyRXQGEFDMCDMBAM-BJIHVEFSSA-N
XLogP4.62
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 51341565
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 85251388
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 10652605) is [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(=O)NCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC/C=C/COCCOCCOCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is RXQGEFDMCDMBAM-BJIHVEFSSA-N. The full InChI is InChI=1S/C38H52N2O11S/c1-28(41)39-27-52-26-34(40-37(44)50-25-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33)36(43)49-17-10-9-16-45-19-21-47-23-24-48-22-20-46-18-15-35(42)51-38(2,3)4/h5-14,33-34H,15-27H2,1-4H3,(H,39,41)(H,40,44)/b10-9+/t34-/m1/s1.
What are the key properties of [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
[(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 744.90 g/mol, XLogP of 4.62, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]but-2-enyl] (2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10652605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).