N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C32H48N6O5 — CID 177147034

IUPACN-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILES[H]/N=C(COCCOCCOC)/C(=C(/C)N)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)cc1
InChIInChI=1S/C32H48N6O5/c1-22(2)38-28(15-16-35-38)31(39)37-30(25-9-7-5-6-8-10-25)32(40)36-26-13-11-24(12-14-26)29(23(3)33)27(34)21-43-20-19-42-18-17-41-4/h11-16,22,25,30,34H,5-10,17-21,33H2,1-4H3,(H,36,40)(H,37,39)/b29-23-,34-27+/t30-/m0/s1
InChIKeyYFRXSSDQTGTKGR-QOMGMLBCSA-N
MW596.77 g/mol
LogP4.56
Rot. Bonds16

About N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 177147034) has the molecular formula C32H48N6O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID177147034
Molecular FormulaC32H48N6O5
Molecular Weight596.77 g/mol
Exact Mass596.37
IUPAC NameN-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILES[H]/N=C(COCCOCCOC)/C(=C(/C)N)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)cc1
InChIInChI=1S/C32H48N6O5/c1-22(2)38-28(15-16-35-38)31(39)37-30(25-9-7-5-6-8-10-25)32(40)36-26-13-11-24(12-14-26)29(23(3)33)27(34)21-43-20-19-42-18-17-41-4/h11-16,22,25,30,34H,5-10,17-21,33H2,1-4H3,(H,36,40)(H,37,39)/b29-23-,34-27+/t30-/m0/s1
InChIKeyYFRXSSDQTGTKGR-QOMGMLBCSA-N
XLogP4.56
TPSA153.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.77
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide
CID 176668422
N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide
CID 177146963
2-but-3-en-2-yl-N-[1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
CID 176668391
N-[1-cycloheptyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148835
methyl (2S)-2-cycloheptyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetate
CID 170982661
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
CID 156779285
N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide
CID 171673722
N-cyclopentyloxy-2-propan-2-ylpyrazole-3-carboxamide
CID 166198490
N-[1-cyclohexyl-2-[4-[3-(1-hydroxyethyl)-5-methyl-1H-pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175152370
N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 156779226
6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide
CID 177147064
N-[(2S)-1,1-dicyclopropyl-3-[4-[5-cyclopropyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 156779318

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 177147034) is N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is [H]/N=C(COCCOCCOC)/C(=C(/C)N)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)cc1.
What is the InChIKey of N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is YFRXSSDQTGTKGR-QOMGMLBCSA-N. The full InChI is InChI=1S/C32H48N6O5/c1-22(2)38-28(15-16-35-38)31(39)37-30(25-9-7-5-6-8-10-25)32(40)36-26-13-11-24(12-14-26)29(23(3)33)27(34)21-43-20-19-42-18-17-41-4/h11-16,22,25,30,34H,5-10,17-21,33H2,1-4H3,(H,36,40)(H,37,39)/b29-23-,34-27+/t30-/m0/s1.
What are the key properties of N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 596.77 g/mol, XLogP of 4.56, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 177147034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).