[(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C20H39N3O4S2 — CID 168894714

IUPAC[(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCSS[C@@H](COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C20H39N3O4S2/c1-12(2)15(29-28-10)11-27-20(26)23(9)17(14(5)6)18(24)21-16(13(3)4)19(25)22(7)8/h12-17H,11H2,1-10H3,(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyMICAOHNSXAIZNH-ULQDDVLXSA-N
MW449.68 g/mol
LogP3.34
Rot. Bonds11

About [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 168894714) has the molecular formula C20H39N3O4S2 and a molecular weight of 449.68 g/mol. Its IUPAC name is [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID168894714
Molecular FormulaC20H39N3O4S2
Molecular Weight449.68 g/mol
Exact Mass449.24
IUPAC Name[(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCSS[C@@H](COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C20H39N3O4S2/c1-12(2)15(29-28-10)11-27-20(26)23(9)17(14(5)6)18(24)21-16(13(3)4)19(25)22(7)8/h12-17H,11H2,1-10H3,(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyMICAOHNSXAIZNH-ULQDDVLXSA-N
XLogP3.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide
CID 166777631
3-methoxy-2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 142666003
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754
(2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide
CID 154954338
(2S,3R)-2-amino-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
CID 54488512
2-(1-methoxypropan-2-ylamino)-N,N,3-trimethylbutanamide
CID 115711313
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-6-methylheptanoic acid
CID 10622506
2-(ethylamino)-N,N,3-trimethylbutanamide
CID 143168828
(3S)-3-amino-N-[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-hydroxyhexanamide
CID 87495872
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155467640
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid
CID 10788015

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 168894714) is [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CSS[C@@H](COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)C)C(C)C)C(C)C.
What is the InChIKey of [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is MICAOHNSXAIZNH-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H39N3O4S2/c1-12(2)15(29-28-10)11-27-20(26)23(9)17(14(5)6)18(24)21-16(13(3)4)19(25)22(7)8/h12-17H,11H2,1-10H3,(H,21,24)/t15-,16-,17-/m0/s1.
What are the key properties of [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
[(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 449.68 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methyl-2-(methyldisulfanyl)butyl] N-[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 168894714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).