3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid

C22H27N5O6S — CID 22608610

IUPAC3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid
SMILESCc1ccc(S(=O)(=O)CCC(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C22H27N5O6S/c1-14-5-7-18(8-6-14)34(32,33)10-9-17(12-20(29)30)26-19(28)13-25-21(31)15-3-2-4-16(11-15)27-22(23)24/h2-8,11,17H,9-10,12-13H2,1H3,(H,25,31)(H,26,28)(H,29,30)(H4,23,24,27)
InChIKeyDDLLAGPROHCHPM-UHFFFAOYSA-N
MW489.55 g/mol
LogP0.45
Rot. Bonds11

About 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid (PubChem CID 22608610) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid
PubChem CID22608610
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid
SMILESCc1ccc(S(=O)(=O)CCC(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C22H27N5O6S/c1-14-5-7-18(8-6-14)34(32,33)10-9-17(12-20(29)30)26-19(28)13-25-21(31)15-3-2-4-16(11-15)27-22(23)24/h2-8,11,17H,9-10,12-13H2,1H3,(H,25,31)(H,26,28)(H,29,30)(H4,23,24,27)
InChIKeyDDLLAGPROHCHPM-UHFFFAOYSA-N
XLogP0.45
TPSA194.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
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 (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2,3-dihydro-1H-pyrazol-3-yl)propanoic acid
CID 20745188
3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745254

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid?
The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid (CID 22608610) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid.
What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid?
The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid is Cc1ccc(S(=O)(=O)CCC(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)cc1.
What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid?
The InChIKey is DDLLAGPROHCHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-14-5-7-18(8-6-14)34(32,33)10-9-17(12-20(29)30)26-19(28)13-25-21(31)15-3-2-4-16(11-15)27-22(23)24/h2-8,11,17H,9-10,12-13H2,1H3,(H,25,31)(H,26,28)(H,29,30)(H4,23,24,27).
What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid?
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid has a molecular weight of 489.55 g/mol, XLogP of 0.45, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid is sourced from PubChem (CID 22608610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).