5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

C40H50N8O8 — CID 155385006

IUPAC5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
SMILESCCNC(=O)C(CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNC(CO)C(=O)NCC)cn4)c3C)c2C)cc1OC
InChIInChI=1S/C40H50N8O8/c1-7-41-37(51)33(21-49)45-19-25-17-43-31(15-35(25)55-5)39(53)47-29-13-9-11-27(23(29)3)28-12-10-14-30(24(28)4)48-40(54)32-16-36(56-6)26(18-44-32)20-46-34(22-50)38(52)42-8-2/h9-18,33-34,45-46,49-50H,7-8,19-22H2,1-6H3,(H,41,51)(H,42,52)(H,47,53)(H,48,54)
InChIKeyWDOLTOHTQRQDOJ-UHFFFAOYSA-N
MW770.89 g/mol
LogP2.46
Rot. Bonds19

About 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (PubChem CID 155385006) has the molecular formula C40H50N8O8 and a molecular weight of 770.89 g/mol. Its IUPAC name is 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
PubChem CID155385006
Molecular FormulaC40H50N8O8
Molecular Weight770.89 g/mol
Exact Mass770.38
IUPAC Name5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
SMILESCCNC(=O)C(CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNC(CO)C(=O)NCC)cn4)c3C)c2C)cc1OC
InChIInChI=1S/C40H50N8O8/c1-7-41-37(51)33(21-49)45-19-25-17-43-31(15-35(25)55-5)39(53)47-29-13-9-11-27(23(29)3)28-12-10-14-30(24(28)4)48-40(54)32-16-36(56-6)26(18-44-32)20-46-34(22-50)38(52)42-8-2/h9-18,33-34,45-46,49-50H,7-8,19-22H2,1-6H3,(H,41,51)(H,42,52)(H,47,53)(H,48,54)
InChIKeyWDOLTOHTQRQDOJ-UHFFFAOYSA-N
XLogP2.46
TPSA225.16 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 52.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate
CID 153331921
5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
CID 159120946
4-methoxy-5-[(2-methoxyethylamino)methyl]-N-[3-[3-[[4-methoxy-5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 153331952
propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate
CID 146301097
(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 139375139
(3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid
CID 157129116
(2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 155393447
(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 166042060
2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 167074507
2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid
CID 153331912
4-methoxy-N-[3-[3-[[4-methoxy-5-(morpholin-4-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(morpholin-4-ylmethyl)pyridine-2-carboxamide;molecular hydrogen
CID 153331960
(2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid
CID 153331977

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The IUPAC name of 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (CID 155385006) is 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The canonical SMILES for 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is CCNC(=O)C(CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNC(CO)C(=O)NCC)cn4)c3C)c2C)cc1OC.
What is the InChIKey of 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The InChIKey is WDOLTOHTQRQDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O8/c1-7-41-37(51)33(21-49)45-19-25-17-43-31(15-35(25)55-5)39(53)47-29-13-9-11-27(23(29)3)28-12-10-14-30(24(28)4)48-40(54)32-16-36(56-6)26(18-44-32)20-46-34(22-50)38(52)42-8-2/h9-18,33-34,45-46,49-50H,7-8,19-22H2,1-6H3,(H,41,51)(H,42,52)(H,47,53)(H,48,54).
What are the key properties of 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide has a molecular weight of 770.89 g/mol, XLogP of 2.46, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 155385006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).