5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C40H53N3O9S — CID 170393541

IUPAC5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)CCCC(=O)O
InChIInChI=1S/C40H53N3O9S/c1-39(2,3)52-38(48)43-34(37(47)42-23-25-50-27-29-51-28-26-49-24-22-41-35(44)20-13-21-36(45)46)30-53-40(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,34H,13,20-30H2,1-3H3,(H,41,44)(H,42,47)(H,43,48)(H,45,46)/t34-/m0/s1
InChIKeyYHKCJUASGBMADU-UMSFTDKQSA-N
MW751.94 g/mol
LogP5.14
Rot. Bonds24

About 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 170393541) has the molecular formula C40H53N3O9S and a molecular weight of 751.94 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
PubChem CID170393541
Molecular FormulaC40H53N3O9S
Molecular Weight751.94 g/mol
Exact Mass751.35
IUPAC Name5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)CCCC(=O)O
InChIInChI=1S/C40H53N3O9S/c1-39(2,3)52-38(48)43-34(37(47)42-23-25-50-27-29-51-28-26-49-24-22-41-35(44)20-13-21-36(45)46)30-53-40(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,34H,13,20-30H2,1-3H3,(H,41,44)(H,42,47)(H,43,48)(H,45,46)/t34-/m0/s1
InChIKeyYHKCJUASGBMADU-UMSFTDKQSA-N
XLogP5.14
TPSA161.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.94
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 170540587
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 11614460
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate
CID 167524849
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
CID 67442286
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700
(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
CID 18652271
2-[2-(2-aminoethoxy)ethoxy]ethanamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;N-(5-aminopentyl)-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;N-(3-aminopropyl)-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoic acid;pentane-1,5-diamine;propane-1,3-diamine
CID 162150287
6-amino-2-[2,6-bis[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide
CID 88975793

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 170393541) is 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is YHKCJUASGBMADU-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H53N3O9S/c1-39(2,3)52-38(48)43-34(37(47)42-23-25-50-27-29-51-28-26-49-24-22-41-35(44)20-13-21-36(45)46)30-53-40(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,34H,13,20-30H2,1-3H3,(H,41,44)(H,42,47)(H,43,48)(H,45,46)/t34-/m0/s1.
What are the key properties of 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 751.94 g/mol, XLogP of 5.14, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 170393541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).