2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide

C22H33N3O4S — CID 166921314

IUPAC2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide
SMILESCCCC(C(=O)NC=O)N(C)C(=O)c1c(C=O)cccc1SCCCCCCCN
InChIInChI=1S/C22H33N3O4S/c1-3-10-18(21(28)24-16-27)25(2)22(29)20-17(15-26)11-9-12-19(20)30-14-8-6-4-5-7-13-23/h9,11-12,15-16,18H,3-8,10,13-14,23H2,1-2H3,(H,24,27,28)
InChIKeyBWWAWTCOINNNLB-UHFFFAOYSA-N
MW435.59 g/mol
LogP3.01
Rot. Bonds15

About 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide

2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide (PubChem CID 166921314) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide.

Molecular Properties

Compound Name2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide
PubChem CID166921314
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide
SMILESCCCC(C(=O)NC=O)N(C)C(=O)c1c(C=O)cccc1SCCCCCCCN
InChIInChI=1S/C22H33N3O4S/c1-3-10-18(21(28)24-16-27)25(2)22(29)20-17(15-26)11-9-12-19(20)30-14-8-6-4-5-7-13-23/h9,11-12,15-16,18H,3-8,10,13-14,23H2,1-2H3,(H,24,27,28)
InChIKeyBWWAWTCOINNNLB-UHFFFAOYSA-N
XLogP3.01
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide
CID 156819845
2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921334
4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid
CID 155719125
2-[2-(ethylamino)ethylamino]-N-(1-formamido-1-oxopentan-2-yl)-N-formyl-6-methylbenzamide
CID 169257390
3-hexylsulfanylbenzene-1,2-dicarboxamide
CID 70597719
4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921341
3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide
CID 170727341
2-(4-aminobutylsulfanyl)phenol
CID 84667847
ethane;2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 171641510
2-propylsulfanylbenzaldehyde
CID 13357292
[(2-pentylsulfanylphenyl)methylideneamino]urea
CID 168532031

Frequently Asked Questions

What is the IUPAC name of 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide?
The IUPAC name of 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide (CID 166921314) is 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide.
What is the SMILES notation for 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide?
The canonical SMILES for 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide is CCCC(C(=O)NC=O)N(C)C(=O)c1c(C=O)cccc1SCCCCCCCN.
What is the InChIKey of 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide?
The InChIKey is BWWAWTCOINNNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-3-10-18(21(28)24-16-27)25(2)22(29)20-17(15-26)11-9-12-19(20)30-14-8-6-4-5-7-13-23/h9,11-12,15-16,18H,3-8,10,13-14,23H2,1-2H3,(H,24,27,28).
What are the key properties of 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide?
2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide has a molecular weight of 435.59 g/mol, XLogP of 3.01, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide is sourced from PubChem (CID 166921314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).