4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide

C37H54N8O6 — CID 143660413

IUPAC4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
SMILESC=C(/N=C1C(=C\C)/N(C)C(=O)C(CC)N/1C1CCCC1)Nc1ccc(C(=O)NC2CCN(CC(=O)NC(CC(C)C)C(=O)N=O)CC2)cc1OC
InChIInChI=1S/C37H54N8O6/c1-8-30-34(45(27-12-10-11-13-27)31(9-2)37(49)43(30)6)39-24(5)38-28-15-14-25(21-32(28)51-7)35(47)40-26-16-18-44(19-17-26)22-33(46)41-29(20-23(3)4)36(48)42-50/h8,14-15,21,23,26-27,29,31,38H,5,9-13,16-20,22H2,1-4,6-7H3,(H,40,47)(H,41,46)/b30-8-,39-34+
InChIKeyGROMICQERGLWPS-BSUOXBOUSA-N
MW706.89 g/mol
LogP4.39
Rot. Bonds14

About 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide

4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide (PubChem CID 143660413) has the molecular formula C37H54N8O6 and a molecular weight of 706.89 g/mol. Its IUPAC name is 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
PubChem CID143660413
Molecular FormulaC37H54N8O6
Molecular Weight706.89 g/mol
Exact Mass706.42
IUPAC Name4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
SMILESC=C(/N=C1C(=C\C)/N(C)C(=O)C(CC)N/1C1CCCC1)Nc1ccc(C(=O)NC2CCN(CC(=O)NC(CC(C)C)C(=O)N=O)CC2)cc1OC
InChIInChI=1S/C37H54N8O6/c1-8-30-34(45(27-12-10-11-13-27)31(9-2)37(49)43(30)6)39-24(5)38-28-15-14-25(21-32(28)51-7)35(47)40-26-16-18-44(19-17-26)22-33(46)41-29(20-23(3)4)36(48)42-50/h8,14-15,21,23,26-27,29,31,38H,5,9-13,16-20,22H2,1-4,6-7H3,(H,40,47)(H,41,46)/b30-8-,39-34+
InChIKeyGROMICQERGLWPS-BSUOXBOUSA-N
XLogP4.39
TPSA165.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.89
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide with MolForge

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Related Compounds

4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
CID 143896462
cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate
CID 59139956
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide
CID 173482236
(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410
cyclopentyl (2S)-2-[4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoylamino]-2-phenylacetate
CID 59139942
(2S)-2-cyclohexyl-2-[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethylcarbamoylamino]acetic acid
CID 59139946
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
(2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]-5,5-dimethylhexanoic acid
CID 66670507
(2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one
CID 143809854
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 16589746

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide (CID 143660413) is 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide is C=C(/N=C1C(=C\C)/N(C)C(=O)C(CC)N/1C1CCCC1)Nc1ccc(C(=O)NC2CCN(CC(=O)NC(CC(C)C)C(=O)N=O)CC2)cc1OC.
What is the InChIKey of 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide?
The InChIKey is GROMICQERGLWPS-BSUOXBOUSA-N. The full InChI is InChI=1S/C37H54N8O6/c1-8-30-34(45(27-12-10-11-13-27)31(9-2)37(49)43(30)6)39-24(5)38-28-15-14-25(21-32(28)51-7)35(47)40-26-16-18-44(19-17-26)22-33(46)41-29(20-23(3)4)36(48)42-50/h8,14-15,21,23,26-27,29,31,38H,5,9-13,16-20,22H2,1-4,6-7H3,(H,40,47)(H,41,46)/b30-8-,39-34+.
What are the key properties of 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide?
4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide has a molecular weight of 706.89 g/mol, XLogP of 4.39, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 143660413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).