2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal

C36H57N9O3S2 — CID 174041483

IUPAC2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal
SMILESC=NC=C1/C(=N\c2ccc(/C(N)=C/N(N)C3CCC(NC(C)C(C)SSCC(N)C=O)CC3)cc2OC)N(C2CCCC2)C(CC)C(=O)N1C
InChIInChI=1S/C36H57N9O3S2/c1-7-32-36(47)43(5)33(19-40-4)35(45(32)29-10-8-9-11-29)42-31-17-12-25(18-34(31)48-6)30(38)20-44(39)28-15-13-27(14-16-28)41-23(2)24(3)50-49-22-26(37)21-46/h12,17-21,23-24,26-29,32,41H,4,7-11,13-16,22,37-39H2,1-3,5-6H3/b30-20-,33-19?,42-35+
InChIKeyPLKHUAVKNYQYNV-VAOVUDDZSA-N
MW728.05 g/mol
LogP4.78
Rot. Bonds16

About 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal

2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal (PubChem CID 174041483) has the molecular formula C36H57N9O3S2 and a molecular weight of 728.05 g/mol. Its IUPAC name is 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal.

Molecular Properties

Compound Name2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal
PubChem CID174041483
Molecular FormulaC36H57N9O3S2
Molecular Weight728.05 g/mol
Exact Mass727.40
IUPAC Name2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal
SMILESC=NC=C1/C(=N\c2ccc(/C(N)=C/N(N)C3CCC(NC(C)C(C)SSCC(N)C=O)CC3)cc2OC)N(C2CCCC2)C(CC)C(=O)N1C
InChIInChI=1S/C36H57N9O3S2/c1-7-32-36(47)43(5)33(19-40-4)35(45(32)29-10-8-9-11-29)42-31-17-12-25(18-34(31)48-6)30(38)20-44(39)28-15-13-27(14-16-28)41-23(2)24(3)50-49-22-26(37)21-46/h12,17-21,23-24,26-29,32,41H,4,7-11,13-16,22,37-39H2,1-3,5-6H3/b30-20-,33-19?,42-35+
InChIKeyPLKHUAVKNYQYNV-VAOVUDDZSA-N
XLogP4.78
TPSA167.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.05
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal with MolForge

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Launch Full Analysis

Related Compounds

(6E)-4-cyclopentyl-3-ethyl-5-(2-methoxy-4-methylphenyl)imino-1-methyl-6-[(methylideneamino)methylidene]piperazin-2-one
CID 156882879
N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide
CID 156883047
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
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
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
2-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 171618457
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[1-(piperidin-4-ylamino)ethenyl]anilino]-5-methyl-7H-pteridin-6-one
CID 89133996
(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
4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid
CID 175603860
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944
(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
CID 66670576
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenoxy]-5-methyl-7H-pteridin-6-one
CID 135139352

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal?
The IUPAC name of 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal (CID 174041483) is 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal.
What is the SMILES notation for 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal?
The canonical SMILES for 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal is C=NC=C1/C(=N\c2ccc(/C(N)=C/N(N)C3CCC(NC(C)C(C)SSCC(N)C=O)CC3)cc2OC)N(C2CCCC2)C(CC)C(=O)N1C.
What is the InChIKey of 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal?
The InChIKey is PLKHUAVKNYQYNV-VAOVUDDZSA-N. The full InChI is InChI=1S/C36H57N9O3S2/c1-7-32-36(47)43(5)33(19-40-4)35(45(32)29-10-8-9-11-29)42-31-17-12-25(18-34(31)48-6)30(38)20-44(39)28-15-13-27(14-16-28)41-23(2)24(3)50-49-22-26(37)21-46/h12,17-21,23-24,26-29,32,41H,4,7-11,13-16,22,37-39H2,1-3,5-6H3/b30-20-,33-19?,42-35+.
What are the key properties of 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal?
2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal has a molecular weight of 728.05 g/mol, XLogP of 4.78, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal is sourced from PubChem (CID 174041483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).