(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid

C45H69N15O17S3 — CID 159180485

IUPAC(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid
SMILESN[C@H]1CSCCC(=O)N2CCN3CCN(CC2)C(=O)CCSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCCC3=O
InChIInChI=1S/C45H69N15O17S3/c46-28-24-78-12-3-40(71)58-6-8-59-10-11-60(9-7-58)42(73)5-14-80-26-30(45(76)77)57-39(70)23-53-36(67)20-50-33(64)17-49-34(65)18-51-37(68)21-55-44(75)29(25-79-13-4-41(59)72)56-38(69)22-52-35(66)19-48-32(63)16-47-31(62)2-1-27(61)15-54-43(28)74/h28-30H,1-26,46H2,(H,47,62)(H,48,63)(H,49,65)(H,50,64)(H,51,68)(H,52,66)(H,53,67)(H,54,74)(H,55,75)(H,56,69)(H,57,70)(H,76,77)/t28-,29-,30-/m0/s1
InChIKeyKMVAWJHEWDJPJU-DTXPUJKBSA-N
MW1188.34 g/mol
LogP-9.34
Rot. Bonds1

About (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid

(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid (PubChem CID 159180485) has the molecular formula C45H69N15O17S3 and a molecular weight of 1188.34 g/mol. Its IUPAC name is (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid.

Molecular Properties

Compound Name(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid
PubChem CID159180485
Molecular FormulaC45H69N15O17S3
Molecular Weight1188.34 g/mol
Exact Mass1187.42
IUPAC Name(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid
SMILESN[C@H]1CSCCC(=O)N2CCN3CCN(CC2)C(=O)CCSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCCC3=O
InChIInChI=1S/C45H69N15O17S3/c46-28-24-78-12-3-40(71)58-6-8-59-10-11-60(9-7-58)42(73)5-14-80-26-30(45(76)77)57-39(70)23-53-36(67)20-50-33(64)17-49-34(65)18-51-37(68)21-55-44(75)29(25-79-13-4-41(59)72)56-38(69)22-52-35(66)19-48-32(63)16-47-31(62)2-1-27(61)15-54-43(28)74/h28-30H,1-26,46H2,(H,47,62)(H,48,63)(H,49,65)(H,50,64)(H,51,68)(H,52,66)(H,53,67)(H,54,74)(H,55,75)(H,56,69)(H,57,70)(H,76,77)/t28-,29-,30-/m0/s1
InChIKeyKMVAWJHEWDJPJU-DTXPUJKBSA-N
XLogP-9.34
TPSA461.42 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds1
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.34
LogP ≤ 5-9.34
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Analyze (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid with MolForge

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Related Compounds

2-[2-[Carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
CID 23590097
2-[2-[Carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate
CID 60135402
2-[2-[Carboxylatomethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetate;ethane
CID 90747977
2-[4,7-Bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid
CID 90808805
(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid
CID 147442675
(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid
CID 155371327
(9R,27R,45R)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,47,55-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid
CID 155371381
(9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid
CID 155371385
(10R,28S,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48-dithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid
CID 156090882
(9R,27R,45R)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,47,55-trithia-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid
CID 157116068
(11R,29R,47R)-47-amino-6,13,16,19,22,25,28,31,34,37,40,43,46,52,61-pentadecaoxo-9,49,64-trithia-1,5,12,18,21,24,27,30,33,36,39,45,53,60-tetradecazapentacyclo[27.27.9.22,5.253,56.257,60]henheptacontane-11-carboxylic acid
CID 157931737
(12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid
CID 159175182

Frequently Asked Questions

What is the IUPAC name of (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid?
The IUPAC name of (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid (CID 159180485) is (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid.
What is the SMILES notation for (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid?
The canonical SMILES for (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid is N[C@H]1CSCCC(=O)N2CCN3CCN(CC2)C(=O)CCSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCCC3=O.
What is the InChIKey of (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid?
The InChIKey is KMVAWJHEWDJPJU-DTXPUJKBSA-N. The full InChI is InChI=1S/C45H69N15O17S3/c46-28-24-78-12-3-40(71)58-6-8-59-10-11-60(9-7-58)42(73)5-14-80-26-30(45(76)77)57-39(70)23-53-36(67)20-50-33(64)17-49-34(65)18-51-37(68)21-55-44(75)29(25-79-13-4-41(59)72)56-38(69)22-52-35(66)19-48-32(63)16-47-31(62)2-1-27(61)15-54-43(28)74/h28-30H,1-26,46H2,(H,47,62)(H,48,63)(H,49,65)(H,50,64)(H,51,68)(H,52,66)(H,53,67)(H,54,74)(H,55,75)(H,56,69)(H,57,70)(H,76,77)/t28-,29-,30-/m0/s1.
What are the key properties of (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid?
(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid has a molecular weight of 1188.34 g/mol, XLogP of -9.34, 1 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,44,52-tetradecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid is sourced from PubChem (CID 159180485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).