(7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid

C42H67N5O7S — CID 123324128

IUPAC(7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid
SMILESC=C(/C=C\C(=O)CC)CC(=CC(C)C(=O)O)NC(=O)c1csc(C(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C2CCCCN2C)C(C)CC)OCCC)n1
InChIInChI=1S/C42H67N5O7S/c1-11-20-47(41(51)37(29(8)13-3)45-39(50)34-17-15-16-21-46(34)10)35(27(5)6)25-36(54-22-12-2)40-44-33(26-55-40)38(49)43-31(24-30(9)42(52)53)23-28(7)18-19-32(48)14-4/h18-19,24,26-27,29-30,34-37H,7,11-17,20-23,25H2,1-6,8-10H3,(H,43,49)(H,45,50)(H,52,53)/b19-18-,31-24?
InChIKeyGYEIRKLHIBIOKO-PJRCPTMESA-N
MW786.09 g/mol
LogP7.10
Rot. Bonds24

About (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid

(7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid (PubChem CID 123324128) has the molecular formula C42H67N5O7S and a molecular weight of 786.09 g/mol. Its IUPAC name is (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid.

Molecular Properties

Compound Name(7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid
PubChem CID123324128
Molecular FormulaC42H67N5O7S
Molecular Weight786.09 g/mol
Exact Mass785.48
IUPAC Name(7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid
SMILESC=C(/C=C\C(=O)CC)CC(=CC(C)C(=O)O)NC(=O)c1csc(C(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C2CCCCN2C)C(C)CC)OCCC)n1
InChIInChI=1S/C42H67N5O7S/c1-11-20-47(41(51)37(29(8)13-3)45-39(50)34-17-15-16-21-46(34)10)35(27(5)6)25-36(54-22-12-2)40-44-33(26-55-40)38(49)43-31(24-30(9)42(52)53)23-28(7)18-19-32(48)14-4/h18-19,24,26-27,29-30,34-37H,7,11-17,20-23,25H2,1-6,8-10H3,(H,43,49)(H,45,50)(H,52,53)/b19-18-,31-24?
InChIKeyGYEIRKLHIBIOKO-PJRCPTMESA-N
XLogP7.10
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.09
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid with MolForge

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Related Compounds

2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 126625049
(7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
CID 137476747
(12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
CID 137476966
(7R,10R,11R,12E,17E,19E,23R)-23-fluoro-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,21-tetrone
CID 142525414
(Z,2S,4R,6Z)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[2-(thietan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-6-ethylidene-10,10,10-trifluoro-2-methyldec-7-enoic acid
CID 156300249
(7R,10R,11R,12E,21S,23R)-23-amino-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione;2,2,2-trifluoroacetate
CID 162325490
(4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
CID 162529949
(7R,10R,11R,12E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
CID 164180551
(12E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
CID 173788189
(7R,11R,12E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
CID 173891967
(7R,10S,11R,12E,21S)-10-[(2S)-1-fluoropropan-2-yl]-21-hydroxy-11,19-dimethyl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
CID 173891977
2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 164670170

Frequently Asked Questions

What is the IUPAC name of (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid?
The IUPAC name of (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid (CID 123324128) is (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid.
What is the SMILES notation for (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid?
The canonical SMILES for (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid is C=C(/C=C\C(=O)CC)CC(=CC(C)C(=O)O)NC(=O)c1csc(C(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C2CCCCN2C)C(C)CC)OCCC)n1.
What is the InChIKey of (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid?
The InChIKey is GYEIRKLHIBIOKO-PJRCPTMESA-N. The full InChI is InChI=1S/C42H67N5O7S/c1-11-20-47(41(51)37(29(8)13-3)45-39(50)34-17-15-16-21-46(34)10)35(27(5)6)25-36(54-22-12-2)40-44-33(26-55-40)38(49)43-31(24-30(9)42(52)53)23-28(7)18-19-32(48)14-4/h18-19,24,26-27,29-30,34-37H,7,11-17,20-23,25H2,1-6,8-10H3,(H,43,49)(H,45,50)(H,52,53)/b19-18-,31-24?.
What are the key properties of (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid?
(7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid has a molecular weight of 786.09 g/mol, XLogP of 7.10, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2-methyl-6-methylidene-4-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-9-oxoundeca-3,7-dienoic acid is sourced from PubChem (CID 123324128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).