3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide

C35H52N8O9 — CID 178009016

IUPAC3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide
SMILESCCC1NC(=O)C(NC)CCCNC(=O)[C@@H]2CCCN2C(=O)C(CCC(N)=O)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C35H52N8O9/c1-3-22-34(51)43-18-6-9-26(43)32(49)41-29(27(45)19-20-10-12-21(44)13-11-20)33(50)40-24(14-15-28(36)46)35(52)42-17-5-8-25(42)31(48)38-16-4-7-23(37-2)30(47)39-22/h10-13,22-27,29,37,44-45H,3-9,14-19H2,1-2H3,(H2,36,46)(H,38,48)(H,39,47)(H,40,50)(H,41,49)/t22?,23?,24?,25-,26?,27?,29?/m0/s1
InChIKeyPAPZRAGUUIPQMW-YJJWGFBBSA-N
MW728.85 g/mol
LogP-2.09
Rot. Bonds8

About 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide

3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide (PubChem CID 178009016) has the molecular formula C35H52N8O9 and a molecular weight of 728.85 g/mol. Its IUPAC name is 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide.

Molecular Properties

Compound Name3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide
PubChem CID178009016
Molecular FormulaC35H52N8O9
Molecular Weight728.85 g/mol
Exact Mass728.39
IUPAC Name3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide
SMILESCCC1NC(=O)C(NC)CCCNC(=O)[C@@H]2CCCN2C(=O)C(CCC(N)=O)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C35H52N8O9/c1-3-22-34(51)43-18-6-9-26(43)32(49)41-29(27(45)19-20-10-12-21(44)13-11-20)33(50)40-24(14-15-28(36)46)35(52)42-17-5-8-25(42)31(48)38-16-4-7-23(37-2)30(47)39-22/h10-13,22-27,29,37,44-45H,3-9,14-19H2,1-2H3,(H2,36,46)(H,38,48)(H,39,47)(H,40,50)(H,41,49)/t22?,23?,24?,25-,26?,27?,29?/m0/s1
InChIKeyPAPZRAGUUIPQMW-YJJWGFBBSA-N
XLogP-2.09
TPSA252.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 5-2.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide with MolForge

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Related Compounds

3-[18-(10,12-dimethyltetradecanoylamino)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium;ethane
CID 178009021
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15-dibenzyl-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]propanamide
CID 71579954
(2S)-2-amino-N-[(3S,6R,12S,18S,21R,27S)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,18-dibenzyl-2,5,11,17,20,26-hexaoxo-1,4,10,16,19,25-hexazatricyclo[25.3.0.012,16]triacontan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10581932
(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10815848
3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide
CID 10034408
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]propanamide
CID 135113411
3-[(3S,6S,9S,12R,15R,18R,22R,25R)-6,12,18-tris(2-amino-2-oxoethyl)-9-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-22-(10-methylundecyl)-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
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3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
CID 11073170
(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-N-[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-9-(methylamino)-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosane-18-carboxamide
CID 159703673
(2S)-2-amino-N-[(3S,6R,11R,17S,20R,25R)-20-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,17-dibenzyl-2,5,10,16,19,24-hexaoxo-1,4,9,15,18,23-hexazatricyclo[23.3.0.011,15]octacosan-6-yl]-3-(4-hydroxyphenyl)propanamide
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N-[(3S,6S,9S,15S,18S,24S)-3-(4-aminobutyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide
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2-[(3S,6S,9S,12S,19S,22S,25S)-6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyldodecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide?
The IUPAC name of 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide (CID 178009016) is 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide.
What is the SMILES notation for 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide?
The canonical SMILES for 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide is CCC1NC(=O)C(NC)CCCNC(=O)[C@@H]2CCCN2C(=O)C(CCC(N)=O)NC(=O)C(C(O)Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide?
The InChIKey is PAPZRAGUUIPQMW-YJJWGFBBSA-N. The full InChI is InChI=1S/C35H52N8O9/c1-3-22-34(51)43-18-6-9-26(43)32(49)41-29(27(45)19-20-10-12-21(44)13-11-20)33(50)40-24(14-15-28(36)46)35(52)42-17-5-8-25(42)31(48)38-16-4-7-23(37-2)30(47)39-22/h10-13,22-27,29,37,44-45H,3-9,14-19H2,1-2H3,(H2,36,46)(H,38,48)(H,39,47)(H,40,50)(H,41,49)/t22?,23?,24?,25-,26?,27?,29?/m0/s1.
What are the key properties of 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide?
3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide has a molecular weight of 728.85 g/mol, XLogP of -2.09, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(24S)-15-ethyl-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18-(methylamino)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propanamide is sourced from PubChem (CID 178009016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).