methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

C37H37N5O11S — CID 125114436

IUPACmethyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CCC(=O)OC)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C37H37N5O11S/c1-3-53-33(44)21-38-35(46)28(24-54-37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27)39-36(47)29(19-20-32(43)52-2)40-22-30(41(48)49)34(45)31(23-40)42(50)51/h4-18,22-23,28-29H,3,19-21,24H2,1-2H3,(H,38,46)(H,39,47)/t28-,29+/m1/s1
InChIKeyCVWIWHGFYQQPTO-WDYNHAJCSA-N
MW759.79 g/mol
LogP4.05
Rot. Bonds18

About methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (PubChem CID 125114436) has the molecular formula C37H37N5O11S and a molecular weight of 759.79 g/mol. Its IUPAC name is methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
PubChem CID125114436
Molecular FormulaC37H37N5O11S
Molecular Weight759.79 g/mol
Exact Mass759.22
IUPAC Namemethyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CCC(=O)OC)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C37H37N5O11S/c1-3-53-33(44)21-38-35(46)28(24-54-37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27)39-36(47)29(19-20-32(43)52-2)40-22-30(41(48)49)34(45)31(23-40)42(50)51/h4-18,22-23,28-29H,3,19-21,24H2,1-2H3,(H,38,46)(H,39,47)/t28-,29+/m1/s1
InChIKeyCVWIWHGFYQQPTO-WDYNHAJCSA-N
XLogP4.05
TPSA219.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.79
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate with MolForge

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Related Compounds

diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate
CID 99653819
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
CID 70282038
methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate
CID 11981282
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
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
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080446

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (CID 125114436) is methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is CCOC(=O)CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CCC(=O)OC)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is CVWIWHGFYQQPTO-WDYNHAJCSA-N. The full InChI is InChI=1S/C37H37N5O11S/c1-3-53-33(44)21-38-35(46)28(24-54-37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27)39-36(47)29(19-20-32(43)52-2)40-22-30(41(48)49)34(45)31(23-40)42(50)51/h4-18,22-23,28-29H,3,19-21,24H2,1-2H3,(H,38,46)(H,39,47)/t28-,29+/m1/s1.
What are the key properties of methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?
methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 759.79 g/mol, XLogP of 4.05, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,5-dinitro-4-oxo-1-pyridinyl)-5-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 125114436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).