methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate

C39H45N5O10S2 — CID 170357327

IUPACmethyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3cnc(NS(=O)(=O)c4ccc(CCCC)cc4)c(C(=O)OC)c3)cc2C(=O)OC)cc1
InChIInChI=1S/C39H45N5O10S2/c1-5-7-9-26-11-16-30(17-12-26)55(49,50)43-34-20-15-28(23-32(34)38(47)53-3)41-35(45)21-22-36(46)42-29-24-33(39(48)54-4)37(40-25-29)44-56(51,52)31-18-13-27(14-19-31)10-8-6-2/h11-20,23-25,43H,5-10,21-22H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)
InChIKeyLLINZHFIWUPONB-UHFFFAOYSA-N
MW807.95 g/mol
LogP6.30
Rot. Bonds19

About methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate

methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate (PubChem CID 170357327) has the molecular formula C39H45N5O10S2 and a molecular weight of 807.95 g/mol. Its IUPAC name is methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate
PubChem CID170357327
Molecular FormulaC39H45N5O10S2
Molecular Weight807.95 g/mol
Exact Mass807.26
IUPAC Namemethyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3cnc(NS(=O)(=O)c4ccc(CCCC)cc4)c(C(=O)OC)c3)cc2C(=O)OC)cc1
InChIInChI=1S/C39H45N5O10S2/c1-5-7-9-26-11-16-30(17-12-26)55(49,50)43-34-20-15-28(23-32(34)38(47)53-3)41-35(45)21-22-36(46)42-29-24-33(39(48)54-4)37(40-25-29)44-56(51,52)31-18-13-27(14-19-31)10-8-6-2/h11-20,23-25,43H,5-10,21-22H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)
InChIKeyLLINZHFIWUPONB-UHFFFAOYSA-N
XLogP6.30
TPSA216.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-amino-2-[(4-butylphenyl)sulfonylamino]pyridine-3-carboxylate
CID 170357288
2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid
CID 171922028
2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
CID 45274237
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid
CID 177292671
methyl 2-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]sulfonylamino]benzoate
CID 68579485
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]tetradecanamide
CID 54789624
methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
CID 3759462
methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate
CID 66896892
N-[3-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 17388137
2-[(4-butylphenyl)sulfonylamino]benzamide
CID 3869387
methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate
CID 7764225

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate (CID 170357327) is methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate is CCCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3cnc(NS(=O)(=O)c4ccc(CCCC)cc4)c(C(=O)OC)c3)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate?
The InChIKey is LLINZHFIWUPONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O10S2/c1-5-7-9-26-11-16-30(17-12-26)55(49,50)43-34-20-15-28(23-32(34)38(47)53-3)41-35(45)21-22-36(46)42-29-24-33(39(48)54-4)37(40-25-29)44-56(51,52)31-18-13-27(14-19-31)10-8-6-2/h11-20,23-25,43H,5-10,21-22H2,1-4H3,(H,40,44)(H,41,45)(H,42,46).
What are the key properties of methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate?
methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate has a molecular weight of 807.95 g/mol, XLogP of 6.30, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 170357327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).