(1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate

C54H57ClN10O10S2 — CID 57177365

IUPAC(1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)C(C)OC(=O)c1ccc(Cl)c(NC(=O)c2cc(Sc3nnnn3-c3cccc(NC(=O)NN(c4ccc(NNC=O)cc4)S(=O)(=O)c4ccccc4)c3)c3ccccc3c2O)c1
InChIInChI=1S/C54H57ClN10O10S2/c1-3-4-5-6-7-8-9-10-11-17-31-74-51(69)36(2)75-52(70)37-25-30-46(55)47(32-37)58-50(68)45-34-48(43-23-15-16-24-44(43)49(45)67)76-54-60-62-63-64(54)41-20-18-19-39(33-41)57-53(71)61-65(77(72,73)42-21-13-12-14-22-42)40-28-26-38(27-29-40)59-56-35-66/h12-16,18-30,32-36,59,67H,3-11,17,31H2,1-2H3,(H,56,66)(H,58,68)(H2,57,61,71)
InChIKeyUEUBHSPCCVGFLS-UHFFFAOYSA-N
MW1105.70 g/mol
LogP10.59
Rot. Bonds27

About (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate

(1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate (PubChem CID 57177365) has the molecular formula C54H57ClN10O10S2 and a molecular weight of 1105.70 g/mol. Its IUPAC name is (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Name(1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate
PubChem CID57177365
Molecular FormulaC54H57ClN10O10S2
Molecular Weight1105.70 g/mol
Exact Mass1104.34
IUPAC Name(1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate
SMILESCCCCCCCCCCCCOC(=O)C(C)OC(=O)c1ccc(Cl)c(NC(=O)c2cc(Sc3nnnn3-c3cccc(NC(=O)NN(c4ccc(NNC=O)cc4)S(=O)(=O)c4ccccc4)c3)c3ccccc3c2O)c1
InChIInChI=1S/C54H57ClN10O10S2/c1-3-4-5-6-7-8-9-10-11-17-31-74-51(69)36(2)75-52(70)37-25-30-46(55)47(32-37)58-50(68)45-34-48(43-23-15-16-24-44(43)49(45)67)76-54-60-62-63-64(54)41-20-18-19-39(33-41)57-53(71)61-65(77(72,73)42-21-13-12-14-22-42)40-28-26-38(27-29-40)59-56-35-66/h12-16,18-30,32-36,59,67H,3-11,17,31H2,1-2H3,(H,56,66)(H,58,68)(H2,57,61,71)
InChIKeyUEUBHSPCCVGFLS-UHFFFAOYSA-N
XLogP10.59
TPSA265.17 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001105.70
LogP ≤ 510.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate
CID 54114437
1-hydroxy-N-(2-methoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
CID 70947401
(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate
CID 20659356
phenyl 1-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)peroxymethyl]anilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate
CID 54443043
[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate
CID 20818391
1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate
CID 21344536
3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate
CID 91311444
(1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22957664
4-(benzenesulfonylmethyl)-N-[3-(5-methyltetrazol-1-yl)phenyl]benzamide
CID 55762438
methyl 3-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4-chlorobenzoate
CID 21372616
N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide
CID 3283866
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149

Frequently Asked Questions

What is the IUPAC name of (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate?
The IUPAC name of (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate (CID 57177365) is (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate is CCCCCCCCCCCCOC(=O)C(C)OC(=O)c1ccc(Cl)c(NC(=O)c2cc(Sc3nnnn3-c3cccc(NC(=O)NN(c4ccc(NNC=O)cc4)S(=O)(=O)c4ccccc4)c3)c3ccccc3c2O)c1.
What is the InChIKey of (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate?
The InChIKey is UEUBHSPCCVGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57ClN10O10S2/c1-3-4-5-6-7-8-9-10-11-17-31-74-51(69)36(2)75-52(70)37-25-30-46(55)47(32-37)58-50(68)45-34-48(43-23-15-16-24-44(43)49(45)67)76-54-60-62-63-64(54)41-20-18-19-39(33-41)57-53(71)61-65(77(72,73)42-21-13-12-14-22-42)40-28-26-38(27-29-40)59-56-35-66/h12-16,18-30,32-36,59,67H,3-11,17,31H2,1-2H3,(H,56,66)(H,58,68)(H2,57,61,71).
What are the key properties of (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate?
(1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate has a molecular weight of 1105.70 g/mol, XLogP of 10.59, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 57177365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).