N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide

C49H86N10O12S — CID 134368568

IUPACN-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide
SMILESCNC(NC(NC(=O)C(CCCCN)NC(NC(NC(=O)C(NC(=O)c1ccc(CCS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(C)C)C(=O)C(C)C)C(=O)C(C)C)C(=O)CCCCN)C(=O)CCCCN
InChIInChI=1S/C49H86N10O12S/c1-27(2)36(55-46(68)31-19-17-30(18-20-31)21-25-72-49-41(67)40(66)39(65)35(26-60)71-49)48(70)59-45(38(64)29(5)6)57-44(37(63)28(3)4)54-32(14-8-11-22-50)47(69)58-43(34(62)16-10-13-24-52)56-42(53-7)33(61)15-9-12-23-51/h17-20,27-29,32,35-36,39-45,49,53-54,56-57,60,65-67H,8-16,21-26,50-52H2,1-7H3,(H,55,68)(H,58,69)(H,59,70)/t32?,35-,36?,39-,40+,41-,42?,43?,44?,45?,49+/m1/s1
InChIKeyYIDOWSXISMECBU-MSGKVOGJSA-N
MW1039.35 g/mol
LogP-1.61
Rot. Bonds37

About N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide

N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide (PubChem CID 134368568) has the molecular formula C49H86N10O12S and a molecular weight of 1039.35 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide.

Molecular Properties

Compound NameN-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide
PubChem CID134368568
Molecular FormulaC49H86N10O12S
Molecular Weight1039.35 g/mol
Exact Mass1038.61
IUPAC NameN-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide
SMILESCNC(NC(NC(=O)C(CCCCN)NC(NC(NC(=O)C(NC(=O)c1ccc(CCS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(C)C)C(=O)C(C)C)C(=O)C(C)C)C(=O)CCCCN)C(=O)CCCCN
InChIInChI=1S/C49H86N10O12S/c1-27(2)36(55-46(68)31-19-17-30(18-20-31)21-25-72-49-41(67)40(66)39(65)35(26-60)71-49)48(70)59-45(38(64)29(5)6)57-44(37(63)28(3)4)54-32(14-8-11-22-50)47(69)58-43(34(62)16-10-13-24-52)56-42(53-7)33(61)15-9-12-23-51/h17-20,27-29,32,35-36,39-45,49,53-54,56-57,60,65-67H,8-16,21-26,50-52H2,1-7H3,(H,55,68)(H,58,69)(H,59,70)/t32?,35-,36?,39-,40+,41-,42?,43?,44?,45?,49+/m1/s1
InChIKeyYIDOWSXISMECBU-MSGKVOGJSA-N
XLogP-1.61
TPSA371.91 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.35
LogP ≤ 5-1.61
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide with MolForge

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Related Compounds

2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 126745870
[6-[[2-[[2-[[1-[[6-azaniumyl-1-[(1-carboxy-3-methylbutyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxo-5-[[3-sulfanyl-2-[[4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoyl]amino]hexyl]azanium
CID 140853844
(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2,6-bis[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-6-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]hexanamide
CID 54583467
4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 122484599
4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 134368569
(2S)-N-[(2S)-1-amino-1-oxo-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexan-2-yl]-N-[6-[3-(4-hydroxyphenyl)propanoylamino]hexyl]-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanamide
CID 54475978
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutan-2-yl]-3-phenylpropanamide
CID 11192173
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
(2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane
CID 161045151
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18741895
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18492467
2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18475287

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide?
The IUPAC name of N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide (CID 134368568) is N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide.
What is the SMILES notation for N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide?
The canonical SMILES for N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide is CNC(NC(NC(=O)C(CCCCN)NC(NC(NC(=O)C(NC(=O)c1ccc(CCS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(C)C)C(=O)C(C)C)C(=O)C(C)C)C(=O)CCCCN)C(=O)CCCCN.
What is the InChIKey of N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide?
The InChIKey is YIDOWSXISMECBU-MSGKVOGJSA-N. The full InChI is InChI=1S/C49H86N10O12S/c1-27(2)36(55-46(68)31-19-17-30(18-20-31)21-25-72-49-41(67)40(66)39(65)35(26-60)71-49)48(70)59-45(38(64)29(5)6)57-44(37(63)28(3)4)54-32(14-8-11-22-50)47(69)58-43(34(62)16-10-13-24-52)56-42(53-7)33(61)15-9-12-23-51/h17-20,27-29,32,35-36,39-45,49,53-54,56-57,60,65-67H,8-16,21-26,50-52H2,1-7H3,(H,55,68)(H,58,69)(H,59,70)/t32?,35-,36?,39-,40+,41-,42?,43?,44?,45?,49+/m1/s1.
What are the key properties of N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide?
N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide has a molecular weight of 1039.35 g/mol, XLogP of -1.61, 37 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[6-amino-1-(methylamino)-2-oxohexyl]amino]-2-oxohexyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-2-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzamide is sourced from PubChem (CID 134368568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).