N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

C29H46N6O4S — CID 144895013

IUPACN-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
SMILESCCCOC(CC(C(C)C)N(C)C(=O)C[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)/C(N)=N/N)cs1
InChIInChI=1S/C29H46N6O4S/c1-7-13-39-25(16-24(18(3)4)35(6)26(37)14-19(5)8-2)29-33-23(17-40-29)28(38)32-22(27(30)34-31)15-20-9-11-21(36)12-10-20/h9-12,17-19,22,24-25,36H,7-8,13-16,31H2,1-6H3,(H2,30,34)(H,32,38)/t19-,22-,24?,25?/m0/s1
InChIKeyKDVWXUBCMFJBKL-BYTWGRQSSA-N
MW574.79 g/mol
LogP4.20
Rot. Bonds16

About N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (PubChem CID 144895013) has the molecular formula C29H46N6O4S and a molecular weight of 574.79 g/mol. Its IUPAC name is N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
PubChem CID144895013
Molecular FormulaC29H46N6O4S
Molecular Weight574.79 g/mol
Exact Mass574.33
IUPAC NameN-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
SMILESCCCOC(CC(C(C)C)N(C)C(=O)C[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)/C(N)=N/N)cs1
InChIInChI=1S/C29H46N6O4S/c1-7-13-39-25(16-24(18(3)4)35(6)26(37)14-19(5)8-2)29-33-23(17-40-29)28(38)32-22(27(30)34-31)15-20-9-11-21(36)12-10-20/h9-12,17-19,22,24-25,36H,7-8,13-16,31H2,1-6H3,(H2,30,34)(H,32,38)/t19-,22-,24?,25?/m0/s1
InChIKeyKDVWXUBCMFJBKL-BYTWGRQSSA-N
XLogP4.20
TPSA156.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.79
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 134493791
(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
[(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 130343502
(2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 130343504
2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide
CID 139356324
N-[1-(1,2-dihydrotriazet-4-yl)-2-(4-hydroxyphenyl)ethyl]-2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
CID 123987408
(2S)-3-(4-hydroxyphenyl)-2-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 52939352
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516317
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 130456455
2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate
CID 155371976
ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol
CID 142601603
4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949908

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (CID 144895013) is N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is CCCOC(CC(C(C)C)N(C)C(=O)C[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)/C(N)=N/N)cs1.
What is the InChIKey of N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KDVWXUBCMFJBKL-BYTWGRQSSA-N. The full InChI is InChI=1S/C29H46N6O4S/c1-7-13-39-25(16-24(18(3)4)35(6)26(37)14-19(5)8-2)29-33-23(17-40-29)28(38)32-22(27(30)34-31)15-20-9-11-21(36)12-10-20/h9-12,17-19,22,24-25,36H,7-8,13-16,31H2,1-6H3,(H2,30,34)(H,32,38)/t19-,22-,24?,25?/m0/s1.
What are the key properties of N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?
N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 574.79 g/mol, XLogP of 4.20, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 144895013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).