11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide

C30H40N4O2S3 — CID 67564348

IUPAC11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide
SMILES[H]/N=C(\N)c1cc(S(=O)c2cccc(-c3c(C)cccc3NC(=O)CCCCCCCCCCN)c2)c(SC)s1
InChIInChI=1S/C30H40N4O2S3/c1-21-13-11-16-24(34-27(35)17-9-7-5-3-4-6-8-10-18-31)28(21)22-14-12-15-23(19-22)39(36)26-20-25(29(32)33)38-30(26)37-2/h11-16,19-20H,3-10,17-18,31H2,1-2H3,(H3,32,33)(H,34,35)
InChIKeyYEFTYYFKELHPLK-UHFFFAOYSA-N
MW584.88 g/mol
LogP7.30
Rot. Bonds16

About 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide

11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide (PubChem CID 67564348) has the molecular formula C30H40N4O2S3 and a molecular weight of 584.88 g/mol. Its IUPAC name is 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide.

Molecular Properties

Compound Name11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide
PubChem CID67564348
Molecular FormulaC30H40N4O2S3
Molecular Weight584.88 g/mol
Exact Mass584.23
IUPAC Name11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide
SMILES[H]/N=C(\N)c1cc(S(=O)c2cccc(-c3c(C)cccc3NC(=O)CCCCCCCCCCN)c2)c(SC)s1
InChIInChI=1S/C30H40N4O2S3/c1-21-13-11-16-24(34-27(35)17-9-7-5-3-4-6-8-10-18-31)28(21)22-14-12-15-23(19-22)39(36)26-20-25(29(32)33)38-30(26)37-2/h11-16,19-20H,3-10,17-18,31H2,1-2H3,(H3,32,33)(H,34,35)
InChIKeyYEFTYYFKELHPLK-UHFFFAOYSA-N
XLogP7.30
TPSA122.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.88
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
CID 161372647
2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid
CID 67564612
7-amino-N-(2-methylphenyl)heptanamide;hydrochloride
CID 119670447
6-amino-N-(2-methylsulfanylphenyl)hexanamide
CID 43702694
4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide
CID 18537105
7-amino-N-(5-amino-2-methylphenyl)heptanamide
CID 122081266
6-amino-N-(3-chloro-2-methylphenyl)hexanamide
CID 24711595
7-amino-N-(3-iodo-2-methylphenyl)heptanamide
CID 114257248
7-amino-N-(5-bromo-4-fluoro-2-methylphenyl)heptanamide
CID 107592189
7-amino-N-(4-fluoro-2-methylphenyl)heptanamide;hydrochloride
CID 119679598
methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 10010840
N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide
CID 70074081

Frequently Asked Questions

What is the IUPAC name of 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide?
The IUPAC name of 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide (CID 67564348) is 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide.
What is the SMILES notation for 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide?
The canonical SMILES for 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide is [H]/N=C(\N)c1cc(S(=O)c2cccc(-c3c(C)cccc3NC(=O)CCCCCCCCCCN)c2)c(SC)s1.
What is the InChIKey of 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide?
The InChIKey is YEFTYYFKELHPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2S3/c1-21-13-11-16-24(34-27(35)17-9-7-5-3-4-6-8-10-18-31)28(21)22-14-12-15-23(19-22)39(36)26-20-25(29(32)33)38-30(26)37-2/h11-16,19-20H,3-10,17-18,31H2,1-2H3,(H3,32,33)(H,34,35).
What are the key properties of 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide?
11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide has a molecular weight of 584.88 g/mol, XLogP of 7.30, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide is sourced from PubChem (CID 67564348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).