N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide

C26H37N7O4S — CID 172987022

IUPACN-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide
SMILESCCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CC/C=N\NC(N)=S)NC(=O)c2cncn2C)c1=O
InChIInChI=1S/C26H37N7O4S/c1-4-18(5-2)10-11-20(34)16-33-13-7-8-19(25(33)37)14-23(35)21(9-6-12-29-31-26(27)38)30-24(36)22-15-28-17-32(22)3/h7-8,12-13,15,17-18,21H,4-6,9-11,14,16H2,1-3H3,(H,30,36)(H3,27,31,38)/b29-12-/t21-/m0/s1
InChIKeyZJOLHTFBARHDRP-FABFYPQTSA-N
MW543.69 g/mol
LogP1.88
Rot. Bonds16

About N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide

N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide (PubChem CID 172987022) has the molecular formula C26H37N7O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide
PubChem CID172987022
Molecular FormulaC26H37N7O4S
Molecular Weight543.69 g/mol
Exact Mass543.26
IUPAC NameN-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide
SMILESCCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CC/C=N\NC(N)=S)NC(=O)c2cncn2C)c1=O
InChIInChI=1S/C26H37N7O4S/c1-4-18(5-2)10-11-20(34)16-33-13-7-8-19(25(33)37)14-23(35)21(9-6-12-29-31-26(27)38)30-24(36)22-15-28-17-32(22)3/h7-8,12-13,15,17-18,21H,4-6,9-11,14,16H2,1-3H3,(H,30,36)(H3,27,31,38)/b29-12-/t21-/m0/s1
InChIKeyZJOLHTFBARHDRP-FABFYPQTSA-N
XLogP1.88
TPSA153.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide with MolForge

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Related Compounds

N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-9-methyl-2,6,7-trioxodecan-3-yl]-3-methylimidazole-4-carboxamide
CID 148533581
2-methoxyethyl (5S)-7-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxoheptanoate
CID 162188950
N-[(3S)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2,6,7-trioxo-7-(1,3-thiazol-5-ylamino)heptan-3-yl]-3-methylimidazole-4-carboxamide
CID 161438738
(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide
CID 135199823
methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate
CID 135199878
(2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
CID 73052866
N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide
CID 135186729
(2S)-5-amino-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 103510485
(2S)-2-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
CID 166667535
N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide
CID 170188454
ethyl (E,6S)-6-acetamido-8-[1-[(4S)-4-methoxycarbonyl-5-methyl-2-oxohexyl]-2-oxo-3-pyridinyl]-7-oxooct-2-enoate
CID 159743470
N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide
CID 174032519

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide (CID 172987022) is N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide is CCC(CC)CCC(=O)Cn1cccc(CC(=O)[C@H](CC/C=N\NC(N)=S)NC(=O)c2cncn2C)c1=O.
What is the InChIKey of N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is ZJOLHTFBARHDRP-FABFYPQTSA-N. The full InChI is InChI=1S/C26H37N7O4S/c1-4-18(5-2)10-11-20(34)16-33-13-7-8-19(25(33)37)14-23(35)21(9-6-12-29-31-26(27)38)30-24(36)22-15-28-17-32(22)3/h7-8,12-13,15,17-18,21H,4-6,9-11,14,16H2,1-3H3,(H,30,36)(H3,27,31,38)/b29-12-/t21-/m0/s1.
What are the key properties of N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide?
N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 1.88, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6Z)-6-(carbamothioylhydrazinylidene)-1-[1-(5-ethyl-2-oxoheptyl)-2-oxo-3-pyridinyl]-2-oxohexan-3-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 172987022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).