1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane

C54H78N9O17S3-3 — CID 161407211

IUPAC1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane
SMILESC.CC(C)(C)C(=O)CCCC(=O)NC(COCCC(=O)NCCCCC(=O)c1ccc(NS(=O)[O-])cc1)(COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)[O-])cc1)COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C53H77N9O17S3.CH4/c1-52(2,3)45(64)10-6-11-49(68)59-53(35-77-32-24-46(65)54-27-5-4-9-44(63)38-12-18-41(19-13-38)60-80(71)72,36-78-33-25-47(66)55-28-7-30-57-50(69)39-14-20-42(21-15-39)61-81(73)74)37-79-34-26-48(67)56-29-8-31-58-51(70)40-16-22-43(23-17-40)62-82(75)76;/h12-23,60-62H,4-11,24-37H2,1-3H3,(H,54,65)(H,55,66)(H,56,67)(H,57,69)(H,58,70)(H,59,68)(H,71,72)(H,73,74)(H,75,76);1H4/p-3
InChIKeySBWUGUXVQAKJJD-UHFFFAOYSA-K
MW1221.46 g/mol
LogP3.14
Rot. Bonds42

About 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane

1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane (PubChem CID 161407211) has the molecular formula C54H78N9O17S3-3 and a molecular weight of 1221.46 g/mol. Its IUPAC name is 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane.

Molecular Properties

Compound Name1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane
PubChem CID161407211
Molecular FormulaC54H78N9O17S3-3
Molecular Weight1221.46 g/mol
Exact Mass1220.47
IUPAC Name1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane
SMILESC.CC(C)(C)C(=O)CCCC(=O)NC(COCCC(=O)NCCCCC(=O)c1ccc(NS(=O)[O-])cc1)(COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)[O-])cc1)COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C53H77N9O17S3.CH4/c1-52(2,3)45(64)10-6-11-49(68)59-53(35-77-32-24-46(65)54-27-5-4-9-44(63)38-12-18-41(19-13-38)60-80(71)72,36-78-33-25-47(66)55-28-7-30-57-50(69)39-14-20-42(21-15-39)61-81(73)74)37-79-34-26-48(67)56-29-8-31-58-51(70)40-16-22-43(23-17-40)62-82(75)76;/h12-23,60-62H,4-11,24-37H2,1-3H3,(H,54,65)(H,55,66)(H,56,67)(H,57,69)(H,58,70)(H,59,68)(H,71,72)(H,73,74)(H,75,76);1H4/p-3
InChIKeySBWUGUXVQAKJJD-UHFFFAOYSA-K
XLogP3.14
TPSA392.91 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.46
LogP ≤ 53.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane with MolForge

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Related Compounds

1-[5-[3-[3,3-dimethyl-2,2-bis[[3-oxo-3-[3-[[4-(sulfinoamino)benzoyl]amino]propylamino]propoxy]methyl]butoxy]propanoylamino]pentanoyl]-4-(sulfinoamino)benzene
CID 161194901
tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid
CID 157443109
1-[7-[6-[hydroxy(oxido)phosphoryl]oxyhexylamino]-4,7-dioxoheptyl]-4-(sulfinatoamino)benzene;1-[6-[hydroxy(oxido)phosphoryl]oxyhexylcarbamoyl]-4-(sulfinatoamino)benzene;6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;bis(6-[[5-oxo-5-[[1-[3-oxo-3-[[5-oxo-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]amino]propoxy]-3-[3-oxo-3-[3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]pentanoyl]amino]hexyl hydrogen phosphate)
CID 161132902
N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide
CID 138548861
4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide
CID 142559551
N-[1-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3,9-dioxo-12-[4-(2-oxopropyl)phenoxy]dodecoxy]propan-2-yl]-6-methyl-5-oxoheptanamide;N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[8-(4-hydroxyphenyl)-3,7-dioxooctoxy]methyl]-3-[3-[[4-(4-hydroxyphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-6-methyl-5-oxoheptanamide;hydroxy-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl]phosphinate;6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[8-(4-methylphenyl)-3,7-dioxooctoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide
CID 160915408
12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
CID 90058979
N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide
CID 138548816
benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 168888452
N-[1,3-bis[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]-2-[[3-[3-(5-hydroxypentanoylamino)propylamino]-3-oxopropoxy]methyl]propan-2-yl]-10-oxodecanamide
CID 118494345
N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide
CID 165075345
N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide
CID 170005572

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane?
The IUPAC name of 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane (CID 161407211) is 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane.
What is the SMILES notation for 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane?
The canonical SMILES for 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane is C.CC(C)(C)C(=O)CCCC(=O)NC(COCCC(=O)NCCCCC(=O)c1ccc(NS(=O)[O-])cc1)(COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)[O-])cc1)COCCC(=O)NCCCNC(=O)c1ccc(NS(=O)[O-])cc1.
What is the InChIKey of 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane?
The InChIKey is SBWUGUXVQAKJJD-UHFFFAOYSA-K. The full InChI is InChI=1S/C53H77N9O17S3.CH4/c1-52(2,3)45(64)10-6-11-49(68)59-53(35-77-32-24-46(65)54-27-5-4-9-44(63)38-12-18-41(19-13-38)60-80(71)72,36-78-33-25-47(66)55-28-7-30-57-50(69)39-14-20-42(21-15-39)61-81(73)74)37-79-34-26-48(67)56-29-8-31-58-51(70)40-16-22-43(23-17-40)62-82(75)76;/h12-23,60-62H,4-11,24-37H2,1-3H3,(H,54,65)(H,55,66)(H,56,67)(H,57,69)(H,58,70)(H,59,68)(H,71,72)(H,73,74)(H,75,76);1H4/p-3.
What are the key properties of 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane?
1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane has a molecular weight of 1221.46 g/mol, XLogP of 3.14, 42 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]-2-[[3-oxo-3-[3-[[4-(sulfinatoamino)benzoyl]amino]propylamino]propoxy]methyl]propoxy]propanoylamino]pentanoyl]-4-(sulfinatoamino)benzene;methane is sourced from PubChem (CID 161407211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).