N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide

C58H76N10O15S — CID 174223499

IUPACN-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide
SMILESCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)CC(=O)CC(=O)NCCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCn2cc(CNC(=O)CCCC#Cc3cnc(S(C)(=O)=O)nc3)nn2)cc1
InChIInChI=1S/C58H76N10O15S/c1-40-11-13-42(14-12-40)64-57(81)53(9-6-7-31-59)65-56(80)35-52(77)34-55(79)60-32-29-50(75)27-25-48(73)23-21-46(71)19-17-44(69)15-16-45(70)18-20-47(72)22-24-49(74)26-28-51(76)30-33-68-39-43(66-67-68)38-61-54(78)10-5-3-4-8-41-36-62-58(63-37-41)84(2,82)83/h11-14,36-37,39,53H,3,5-7,9-10,15-35,38,59H2,1-2H3,(H,60,79)(H,61,78)(H,64,81)(H,65,80)/t53-/m0/s1
InChIKeyYCMRSQOUUWURQQ-DTSDQNDWSA-N
MW1185.37 g/mol
LogP3.13
Rot. Bonds44

About N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide

N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide (PubChem CID 174223499) has the molecular formula C58H76N10O15S and a molecular weight of 1185.37 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide
PubChem CID174223499
Molecular FormulaC58H76N10O15S
Molecular Weight1185.37 g/mol
Exact Mass1184.52
IUPAC NameN-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide
SMILESCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)CC(=O)CC(=O)NCCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCn2cc(CNC(=O)CCCC#Cc3cnc(S(C)(=O)=O)nc3)nn2)cc1
InChIInChI=1S/C58H76N10O15S/c1-40-11-13-42(14-12-40)64-57(81)53(9-6-7-31-59)65-56(80)35-52(77)34-55(79)60-32-29-50(75)27-25-48(73)23-21-46(71)19-17-44(69)15-16-45(70)18-20-47(72)22-24-49(74)26-28-51(76)30-33-68-39-43(66-67-68)38-61-54(78)10-5-3-4-8-41-36-62-58(63-37-41)84(2,82)83/h11-14,36-37,39,53H,3,5-7,9-10,15-35,38,59H2,1-2H3,(H,60,79)(H,61,78)(H,64,81)(H,65,80)/t53-/m0/s1
InChIKeyYCMRSQOUUWURQQ-DTSDQNDWSA-N
XLogP3.13
TPSA386.68 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.37
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide with MolForge

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Related Compounds

[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 163607662
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate
CID 155633740
[6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid
CID 170163388
[4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
CID 158916091
N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide
CID 157173130
(2S)-6-amino-N-[2-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]anilino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
CID 171408044
[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
CID 155633694
1-[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]ethyl 2,2-dimethylpropanoate
CID 158128695
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 176791342
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
(2R)-6-amino-N-hydroxy-2-[(4-methylphenyl)carbamoylamino]hexanamide
CID 20646767
(2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide
CID 170274767

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide?
The IUPAC name of N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide (CID 174223499) is N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide.
What is the SMILES notation for N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide?
The canonical SMILES for N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide is Cc1ccc(NC(=O)[C@H](CCCCN)NC(=O)CC(=O)CC(=O)NCCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCn2cc(CNC(=O)CCCC#Cc3cnc(S(C)(=O)=O)nc3)nn2)cc1.
What is the InChIKey of N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide?
The InChIKey is YCMRSQOUUWURQQ-DTSDQNDWSA-N. The full InChI is InChI=1S/C58H76N10O15S/c1-40-11-13-42(14-12-40)64-57(81)53(9-6-7-31-59)65-56(80)35-52(77)34-55(79)60-32-29-50(75)27-25-48(73)23-21-46(71)19-17-44(69)15-16-45(70)18-20-47(72)22-24-49(74)26-28-51(76)30-33-68-39-43(66-67-68)38-61-54(78)10-5-3-4-8-41-36-62-58(63-37-41)84(2,82)83/h11-14,36-37,39,53H,3,5-7,9-10,15-35,38,59H2,1-2H3,(H,60,79)(H,61,78)(H,64,81)(H,65,80)/t53-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide?
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide has a molecular weight of 1185.37 g/mol, XLogP of 3.13, 44 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide is sourced from PubChem (CID 174223499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).