(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide

C16H31N3O3S — CID 158653992

IUPAC(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide
SMILESCNCCCC(=O)[C@H](CC(=O)NC)N(C)C(=O)CCCCCS
InChIInChI=1S/C16H31N3O3S/c1-17-10-7-8-14(20)13(12-15(21)18-2)19(3)16(22)9-5-4-6-11-23/h13,17,23H,4-12H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyYXZPWKWNGPOXBC-ZDUSSCGKSA-N
MW345.51 g/mol
LogP1.01
Rot. Bonds13

About (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide

(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide (PubChem CID 158653992) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide.

Molecular Properties

Compound Name(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide
PubChem CID158653992
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide
SMILESCNCCCC(=O)[C@H](CC(=O)NC)N(C)C(=O)CCCCCS
InChIInChI=1S/C16H31N3O3S/c1-17-10-7-8-14(20)13(12-15(21)18-2)19(3)16(22)9-5-4-6-11-23/h13,17,23H,4-12H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyYXZPWKWNGPOXBC-ZDUSSCGKSA-N
XLogP1.01
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
CID 123487806
N-methyl-6-sulfanylhexanamide
CID 58262294
N-methyl-N-[1-[3-(methylamino)propylamino]-1,4-dioxopentan-2-yl]heptanamide
CID 171836170
trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium
CID 153363417
N-methyl-11-(methylamino)undecanamide
CID 59809097
N,N-dimethyl-4-(methylamino)butanamide;ethane
CID 163270647
(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide
CID 118461670
N-(1-ethylsulfonylpropan-2-yl)-N-methyl-4-(methylamino)butanamide;hydrochloride
CID 119786350
N-methyl-4-(methylamino)butanamide;molecular hydrogen
CID 176574478
8-[methyl-[4-(methylamino)butanoyl]amino]octanoic acid
CID 156569276
N-[7-(dimethylamino)-7-oxoheptyl]-7-(methylamino)heptanamide;N,N-dimethylhexanamide;N,N-dimethyl-7-(methylamino)heptanamide;bis(N-methylhexanamide);N-methylmethanamine
CID 161259059
ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate
CID 144603372

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide?
The IUPAC name of (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide (CID 158653992) is (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide.
What is the SMILES notation for (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide?
The canonical SMILES for (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide is CNCCCC(=O)[C@H](CC(=O)NC)N(C)C(=O)CCCCCS.
What is the InChIKey of (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide?
The InChIKey is YXZPWKWNGPOXBC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-17-10-7-8-14(20)13(12-15(21)18-2)19(3)16(22)9-5-4-6-11-23/h13,17,23H,4-12H2,1-3H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide?
(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide has a molecular weight of 345.51 g/mol, XLogP of 1.01, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide is sourced from PubChem (CID 158653992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).