N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide

C40H41N5O10S2 — CID 91277411

IUPACN-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide
SMILESCOc1cc(CCC(=O)N2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)Cn3c(O)ccc3O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C40H41N5O10S2/c1-54-36-23-27(8-16-37(46)43-19-21-55-22-20-43)7-14-33(36)28-9-11-29(12-10-28)40(49)42-57(52,53)32-13-15-34(35(24-32)45(50)51)41-30(25-44-38(47)17-18-39(44)48)26-56-31-5-3-2-4-6-31/h2-7,9-15,17-18,23-24,30,41,47-48H,8,16,19-22,25-26H2,1H3,(H,42,49)/t30-/m1/s1
InChIKeyFHAIWQMTWBQRKL-SSEXGKCCSA-N
MW815.93 g/mol
LogP5.67
Rot. Bonds16

About N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide

N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide (PubChem CID 91277411) has the molecular formula C40H41N5O10S2 and a molecular weight of 815.93 g/mol. Its IUPAC name is N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide
PubChem CID91277411
Molecular FormulaC40H41N5O10S2
Molecular Weight815.93 g/mol
Exact Mass815.23
IUPAC NameN-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide
SMILESCOc1cc(CCC(=O)N2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)Cn3c(O)ccc3O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C40H41N5O10S2/c1-54-36-23-27(8-16-37(46)43-19-21-55-22-20-43)7-14-33(36)28-9-11-29(12-10-28)40(49)42-57(52,53)32-13-15-34(35(24-32)45(50)51)41-30(25-44-38(47)17-18-39(44)48)26-56-31-5-3-2-4-6-31/h2-7,9-15,17-18,23-24,30,41,47-48H,8,16,19-22,25-26H2,1H3,(H,42,49)/t30-/m1/s1
InChIKeyFHAIWQMTWBQRKL-SSEXGKCCSA-N
XLogP5.67
TPSA202.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.93
LogP ≤ 55.67
H-Bond Donors ≤ 54
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'}

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Related Compounds

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CID 11607405
3-methoxy-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
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CID 67069674
4-[(2R,3S,5S)-5-[[2-(4-chlorophenyl)phenyl]methyl]-3-prop-1-en-2-yloxan-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 175655072
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-dimethylarsanyl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 87692795
N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-methylsulfonylphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 52941663
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide?
The IUPAC name of N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide (CID 91277411) is N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide?
The canonical SMILES for N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide is COc1cc(CCC(=O)N2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)Cn3c(O)ccc3O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide?
The InChIKey is FHAIWQMTWBQRKL-SSEXGKCCSA-N. The full InChI is InChI=1S/C40H41N5O10S2/c1-54-36-23-27(8-16-37(46)43-19-21-55-22-20-43)7-14-33(36)28-9-11-29(12-10-28)40(49)42-57(52,53)32-13-15-34(35(24-32)45(50)51)41-30(25-44-38(47)17-18-39(44)48)26-56-31-5-3-2-4-6-31/h2-7,9-15,17-18,23-24,30,41,47-48H,8,16,19-22,25-26H2,1H3,(H,42,49)/t30-/m1/s1.
What are the key properties of N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide?
N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide has a molecular weight of 815.93 g/mol, XLogP of 5.67, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide is sourced from PubChem (CID 91277411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).