5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid

C24H31N5O7 — CID 91260000

IUPAC5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid
SMILES[H]/N=C(\N)N(CCCC(Nc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1C)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C24H31N5O7/c1-15-7-8-16(9-10-17-13-20(34-2)22(36-4)21(14-17)35-3)12-19(15)27-18(23(30)31)6-5-11-28(24(25)26)29(32)33/h7-10,12-14,18,27H,5-6,11H2,1-4H3,(H3,25,26)(H,30,31)
InChIKeyRRYJVZIJEMFGRN-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.22
Rot. Bonds13

About 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid

5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid (PubChem CID 91260000) has the molecular formula C24H31N5O7 and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid.

Molecular Properties

Compound Name5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid
PubChem CID91260000
Molecular FormulaC24H31N5O7
Molecular Weight501.54 g/mol
Exact Mass501.22
IUPAC Name5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid
SMILES[H]/N=C(\N)N(CCCC(Nc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1C)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C24H31N5O7/c1-15-7-8-16(9-10-17-13-20(34-2)22(36-4)21(14-17)35-3)12-19(15)27-18(23(30)31)6-5-11-28(24(25)26)29(32)33/h7-10,12-14,18,27H,5-6,11H2,1-4H3,(H3,25,26)(H,30,31)
InChIKeyRRYJVZIJEMFGRN-UHFFFAOYSA-N
XLogP3.22
TPSA173.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride
CID 174464882
(2S)-3-hydroxy-2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propanamide
CID 10203538
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 19688317
2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride
CID 5467055
2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521859
2-amino-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521879
N-(2-aminophenyl)-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]butanamide
CID 164618403
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide
CID 155551697
(2R)-2,6-diaminohexanamide;2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 67567560
2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 11432698
methyl 2-[2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-2-oxoethoxy]acetate
CID 20742908

Frequently Asked Questions

What is the IUPAC name of 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid?
The IUPAC name of 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid (CID 91260000) is 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid.
What is the SMILES notation for 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid?
The canonical SMILES for 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid is [H]/N=C(\N)N(CCCC(Nc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1C)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid?
The InChIKey is RRYJVZIJEMFGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O7/c1-15-7-8-16(9-10-17-13-20(34-2)22(36-4)21(14-17)35-3)12-19(15)27-18(23(30)31)6-5-11-28(24(25)26)29(32)33/h7-10,12-14,18,27H,5-6,11H2,1-4H3,(H3,25,26)(H,30,31).
What are the key properties of 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid?
5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid has a molecular weight of 501.54 g/mol, XLogP of 3.22, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[carbamimidoyl(nitro)amino]-2-[2-methyl-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]pentanoic acid is sourced from PubChem (CID 91260000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).