2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid

C39H46N4O10S2 — CID 177292671

IUPAC2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C[C@H](C)NC(=O)c3ccc(NS(=O)(=O)c4ccc(CCCC)cc4)c(C(O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C39H46N4O10S2/c1-4-6-8-26-10-16-30(17-11-26)54(50,51)42-34-20-14-28(23-32(34)38(46)47)37(45)40-25(3)22-36(44)41-29-15-21-35(33(24-29)39(48)49)43-55(52,53)31-18-12-27(13-19-31)9-7-5-2/h10-21,23-25,38,42-43,46-47H,4-9,22H2,1-3H3,(H,40,45)(H,41,44)(H,48,49)/t25-/m0/s1
InChIKeyIAEQDPYRBLWHGH-VWLOTQADSA-N
MW794.95 g/mol
LogP5.80
Rot. Bonds19

About 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid

2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid (PubChem CID 177292671) has the molecular formula C39H46N4O10S2 and a molecular weight of 794.95 g/mol. Its IUPAC name is 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid
PubChem CID177292671
Molecular FormulaC39H46N4O10S2
Molecular Weight794.95 g/mol
Exact Mass794.27
IUPAC Name2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C[C@H](C)NC(=O)c3ccc(NS(=O)(=O)c4ccc(CCCC)cc4)c(C(O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C39H46N4O10S2/c1-4-6-8-26-10-16-30(17-11-26)54(50,51)42-34-20-14-28(23-32(34)38(46)47)37(45)40-25(3)22-36(44)41-29-15-21-35(33(24-29)39(48)49)43-55(52,53)31-18-12-27(13-19-31)9-7-5-2/h10-21,23-25,38,42-43,46-47H,4-9,22H2,1-3H3,(H,40,45)(H,41,44)(H,48,49)/t25-/m0/s1
InChIKeyIAEQDPYRBLWHGH-VWLOTQADSA-N
XLogP5.80
TPSA228.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 55.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate
CID 170357327
2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
CID 84552363
5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 97185318
N-butan-2-yl-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3483776
N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 7214649
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
3-amino-4-(4-butylanilino)-N-propan-2-ylbenzamide
CID 100635916

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid?
The IUPAC name of 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid (CID 177292671) is 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid?
The canonical SMILES for 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid is CCCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C[C@H](C)NC(=O)c3ccc(NS(=O)(=O)c4ccc(CCCC)cc4)c(C(O)O)c3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid?
The InChIKey is IAEQDPYRBLWHGH-VWLOTQADSA-N. The full InChI is InChI=1S/C39H46N4O10S2/c1-4-6-8-26-10-16-30(17-11-26)54(50,51)42-34-20-14-28(23-32(34)38(46)47)37(45)40-25(3)22-36(44)41-29-15-21-35(33(24-29)39(48)49)43-55(52,53)31-18-12-27(13-19-31)9-7-5-2/h10-21,23-25,38,42-43,46-47H,4-9,22H2,1-3H3,(H,40,45)(H,41,44)(H,48,49)/t25-/m0/s1.
What are the key properties of 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid?
2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid has a molecular weight of 794.95 g/mol, XLogP of 5.80, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid is sourced from PubChem (CID 177292671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).