N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide

C58H69N8O13S+ — CID 161311683

IUPACN-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4ccc[n+](Cc5ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN6C(=O)C7=C(C7)C6=O)C(C)C)cc5)c4)cc3)oc2C)cc1
InChIInChI=1S/C58H68N8O13S/c1-37(2)52(64-51(68)21-25-76-27-29-78-30-28-77-26-24-66-56(71)47-32-48(47)57(66)72)50(67)31-44(8-5-22-60-58(59)73)54(70)62-45-17-11-40(12-18-45)34-65-23-6-7-41(35-65)33-61-53(69)42-13-15-43(16-14-42)55-63-49(39(4)79-55)36-80(74,75)46-19-9-38(3)10-20-46/h6-7,9-20,23,35,37,44,52H,5,8,21-22,24-34,36H2,1-4H3,(H5-,59,60,61,62,64,68,69,70,73)/p+1/t44-,52+/m1/s1
InChIKeyVIYXWVAYXRPXEO-KRGFJMGFSA-O
MW1118.30 g/mol
LogP4.81
Rot. Bonds32

About N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide

N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide (PubChem CID 161311683) has the molecular formula C58H69N8O13S+ and a molecular weight of 1118.30 g/mol. Its IUPAC name is N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
PubChem CID161311683
Molecular FormulaC58H69N8O13S+
Molecular Weight1118.30 g/mol
Exact Mass1117.47
IUPAC NameN-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4ccc[n+](Cc5ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN6C(=O)C7=C(C7)C6=O)C(C)C)cc5)c4)cc3)oc2C)cc1
InChIInChI=1S/C58H68N8O13S/c1-37(2)52(64-51(68)21-25-76-27-29-78-30-28-77-26-24-66-56(71)47-32-48(47)57(66)72)50(67)31-44(8-5-22-60-58(59)73)54(70)62-45-17-11-40(12-18-45)34-65-23-6-7-41(35-65)33-61-53(69)42-13-15-43(16-14-42)55-63-49(39(4)79-55)36-80(74,75)46-19-9-38(3)10-20-46/h6-7,9-20,23,35,37,44,52H,5,8,21-22,24-34,36H2,1-4H3,(H5-,59,60,61,62,64,68,69,70,73)/p+1/t44-,52+/m1/s1
InChIKeyVIYXWVAYXRPXEO-KRGFJMGFSA-O
XLogP4.81
TPSA288.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.30
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide with MolForge

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Related Compounds

4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]benzamide
CID 163649707
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 158299045
(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
CID 158220614
(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide
CID 163921100
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl N-[(3S,6R)-9-(carbamoylamino)-6-[(4-ethylphenyl)carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 159136029
3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 163663297
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate
CID 165072089
[(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 163553094
[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
CID 158203203
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide?
The IUPAC name of N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide (CID 161311683) is N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide.
What is the SMILES notation for N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide?
The canonical SMILES for N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide is Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4ccc[n+](Cc5ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN6C(=O)C7=C(C7)C6=O)C(C)C)cc5)c4)cc3)oc2C)cc1.
What is the InChIKey of N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide?
The InChIKey is VIYXWVAYXRPXEO-KRGFJMGFSA-O. The full InChI is InChI=1S/C58H68N8O13S/c1-37(2)52(64-51(68)21-25-76-27-29-78-30-28-77-26-24-66-56(71)47-32-48(47)57(66)72)50(67)31-44(8-5-22-60-58(59)73)54(70)62-45-17-11-40(12-18-45)34-65-23-6-7-41(35-65)33-61-53(69)42-13-15-43(16-14-42)55-63-49(39(4)79-55)36-80(74,75)46-19-9-38(3)10-20-46/h6-7,9-20,23,35,37,44,52H,5,8,21-22,24-34,36H2,1-4H3,(H5-,59,60,61,62,64,68,69,70,73)/p+1/t44-,52+/m1/s1.
What are the key properties of N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide?
N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide has a molecular weight of 1118.30 g/mol, XLogP of 4.81, 32 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 161311683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).