[2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid

C34H43Cl2N5O6 — CID 173092050

IUPAC[2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid
SMILESC=CCCCNCC(=O)Nc1c(Cl)cc(C(C(=NC(=O)O)NC(=O)CC(=NOCC)c2ccc(OCC=C)cc2)C(C)(C)C)cc1Cl
InChIInChI=1S/C34H43Cl2N5O6/c1-7-10-11-16-37-21-29(43)38-31-25(35)18-23(19-26(31)36)30(34(4,5)6)32(40-33(44)45)39-28(42)20-27(41-47-9-3)22-12-14-24(15-13-22)46-17-8-2/h7-8,12-15,18-19,30,37H,1-2,9-11,16-17,20-21H2,3-6H3,(H,38,43)(H,44,45)(H,39,40,42)
InChIKeyVGJIVNYNKZFCBQ-UHFFFAOYSA-N
MW688.65 g/mol
LogP7.21
Rot. Bonds17

About [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid

[2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid (PubChem CID 173092050) has the molecular formula C34H43Cl2N5O6 and a molecular weight of 688.65 g/mol. Its IUPAC name is [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid.

Molecular Properties

Compound Name[2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid
PubChem CID173092050
Molecular FormulaC34H43Cl2N5O6
Molecular Weight688.65 g/mol
Exact Mass687.26
IUPAC Name[2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid
SMILESC=CCCCNCC(=O)Nc1c(Cl)cc(C(C(=NC(=O)O)NC(=O)CC(=NOCC)c2ccc(OCC=C)cc2)C(C)(C)C)cc1Cl
InChIInChI=1S/C34H43Cl2N5O6/c1-7-10-11-16-37-21-29(43)38-31-25(35)18-23(19-26(31)36)30(34(4,5)6)32(40-33(44)45)39-28(42)20-27(41-47-9-3)22-12-14-24(15-13-22)46-17-8-2/h7-8,12-15,18-19,30,37H,1-2,9-11,16-17,20-21H2,3-6H3,(H,38,43)(H,44,45)(H,39,40,42)
InChIKeyVGJIVNYNKZFCBQ-UHFFFAOYSA-N
XLogP7.21
TPSA150.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.65
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(2-bromoacetyl)amino]-3,5-dichlorophenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid
CID 173091736
[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid
CID 68584243
N-(3,4-dimethylphenyl)-4-prop-2-enoxybenzamide
CID 4778952
tert-butyl N-[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamate
CID 59340961
N-(3,4-dimethylphenyl)-2-(4-prop-2-enoxyanilino)acetamide
CID 54821243
N-[1-(3,4-dimethylphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 132650382
[N-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid
CID 173095502
3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 82830565
2-chloro-N-(2-methyl-4-prop-2-enoxyphenyl)acetamide
CID 92931806
3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126062015
methyl 3-methylimino-3-(4-prop-2-enoxyphenyl)propanoate
CID 59211945
tert-butyl N-[2-[2,6-dichloro-4-[[[[(2-methylpropan-2-yl)oxycarbonylamino]-[[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]amino]methylidene]amino]methyl]anilino]-2-oxoethyl]-N-pent-4-enylcarbamate
CID 59340951

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid?
The IUPAC name of [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid (CID 173092050) is [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid.
What is the SMILES notation for [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid?
The canonical SMILES for [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid is C=CCCCNCC(=O)Nc1c(Cl)cc(C(C(=NC(=O)O)NC(=O)CC(=NOCC)c2ccc(OCC=C)cc2)C(C)(C)C)cc1Cl.
What is the InChIKey of [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid?
The InChIKey is VGJIVNYNKZFCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Cl2N5O6/c1-7-10-11-16-37-21-29(43)38-31-25(35)18-23(19-26(31)36)30(34(4,5)6)32(40-33(44)45)39-28(42)20-27(41-47-9-3)22-12-14-24(15-13-22)46-17-8-2/h7-8,12-15,18-19,30,37H,1-2,9-11,16-17,20-21H2,3-6H3,(H,38,43)(H,44,45)(H,39,40,42).
What are the key properties of [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid?
[2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid has a molecular weight of 688.65 g/mol, XLogP of 7.21, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-dichloro-4-[[2-(pent-4-enylamino)acetyl]amino]phenyl]-1-[[3-ethoxyimino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-3,3-dimethylbutylidene]carbamic acid is sourced from PubChem (CID 173092050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).