ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate

C25H33N5O6 — CID 19357362

IUPACethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N=C(N)N)c1)c1cc(OCC)cc(OCC)c1
InChIInChI=1S/C25H33N5O6/c1-4-34-19-11-17(12-20(13-19)35-5-2)21(14-23(32)36-6-3)30-22(31)15-28-24(33)16-8-7-9-18(10-16)29-25(26)27/h7-13,21H,4-6,14-15H2,1-3H3,(H,28,33)(H,30,31)(H4,26,27,29)
InChIKeyBWJCGRLIQKWKCS-UHFFFAOYSA-N
MW499.57 g/mol
LogP1.93
Rot. Bonds13

About ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate

ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate (PubChem CID 19357362) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate
PubChem CID19357362
Molecular FormulaC25H33N5O6
Molecular Weight499.57 g/mol
Exact Mass499.24
IUPAC Nameethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N=C(N)N)c1)c1cc(OCC)cc(OCC)c1
InChIInChI=1S/C25H33N5O6/c1-4-34-19-11-17(12-20(13-19)35-5-2)21(14-23(32)36-6-3)30-22(31)15-28-24(33)16-8-7-9-18(10-16)29-25(26)27/h7-13,21H,4-6,14-15H2,1-3H3,(H,28,33)(H,30,31)(H4,26,27,29)
InChIKeyBWJCGRLIQKWKCS-UHFFFAOYSA-N
XLogP1.93
TPSA167.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745487
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 87582713
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745254
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate (CID 19357362) is ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N=C(N)N)c1)c1cc(OCC)cc(OCC)c1.
What is the InChIKey of ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate?
The InChIKey is BWJCGRLIQKWKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6/c1-4-34-19-11-17(12-20(13-19)35-5-2)21(14-23(32)36-6-3)30-22(31)15-28-24(33)16-8-7-9-18(10-16)29-25(26)27/h7-13,21H,4-6,14-15H2,1-3H3,(H,28,33)(H,30,31)(H4,26,27,29).
What are the key properties of ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate?
ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate has a molecular weight of 499.57 g/mol, XLogP of 1.93, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate is sourced from PubChem (CID 19357362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).