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

C31H44N4O3S3 — CID 161372647

IUPAC11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
SMILESC.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)CCCCCCCCCCN)c2)c(SC)s1
InChIInChI=1S/C30H40N4O3S3.CH4/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)40(36,37)26-20-25(29(32)33)39-30(26)38-2;/h11-16,19-20H,3-10,17-18,31H2,1-2H3,(H3,32,33)(H,34,35);1H4
InChIKeyVQQZAEKBBHVKNF-UHFFFAOYSA-N
MW616.92 g/mol
LogP7.61
Rot. Bonds16

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

11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane (PubChem CID 161372647) has the molecular formula C31H44N4O3S3 and a molecular weight of 616.92 g/mol. Its IUPAC name is 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane.

Molecular Properties

Compound Name11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
PubChem CID161372647
Molecular FormulaC31H44N4O3S3
Molecular Weight616.92 g/mol
Exact Mass616.26
IUPAC Name11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
SMILESC.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)CCCCCCCCCCN)c2)c(SC)s1
InChIInChI=1S/C30H40N4O3S3.CH4/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)40(36,37)26-20-25(29(32)33)39-30(26)38-2;/h11-16,19-20H,3-10,17-18,31H2,1-2H3,(H3,32,33)(H,34,35);1H4
InChIKeyVQQZAEKBBHVKNF-UHFFFAOYSA-N
XLogP7.61
TPSA139.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.92
LogP ≤ 57.61
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'}

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Related Compounds

11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide
CID 67564348
(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
CID 58700465
[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 152773149
4-[3-(2-hydroxy-5-phenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;methane
CID 157189579
N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
CID 21057197
4-[3-(1-ethylbenzimidazol-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 21057061
N-[5-chloro-3-methyl-2-[3-[5-(methylideneamino)-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]-4-methylsulfonylbutanamide
CID 91499357
1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea
CID 67564511
4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 21057059
[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 172768561
tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate
CID 86590791
2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
CID 147495372

Frequently Asked Questions

What is the IUPAC name of 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane?
The IUPAC name of 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane (CID 161372647) is 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane.
What is the SMILES notation for 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane?
The canonical SMILES for 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane is C.[H]/N=C(\N)c1cc(S(=O)(=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)sulfonylphenyl]-3-methylphenyl]undecanamide;methane?
The InChIKey is VQQZAEKBBHVKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3S3.CH4/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)40(36,37)26-20-25(29(32)33)39-30(26)38-2;/h11-16,19-20H,3-10,17-18,31H2,1-2H3,(H3,32,33)(H,34,35);1H4.
What are the key properties of 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane?
11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane has a molecular weight of 616.92 g/mol, XLogP of 7.61, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane is sourced from PubChem (CID 161372647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).