[(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate

C22H36N2O5S — CID 88966187

IUPAC[(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(S)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOCO[C@@H](C)C1
InChIInChI=1S/C22H36N2O5S/c1-16(2)13-24(30)14-21(25)20(12-18-7-5-4-6-8-18)23-22(26)29-19-9-10-27-15-28-17(3)11-19/h4-8,16-17,19-21,25,30H,9-15H2,1-3H3,(H,23,26)/t17-,19+,20-,21+/m0/s1
InChIKeyRZLZTLZFGVMFRF-FYZZASKESA-N
MW440.61 g/mol
LogP3.03
Rot. Bonds9

About [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate

[(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 88966187) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID88966187
Molecular FormulaC22H36N2O5S
Molecular Weight440.61 g/mol
Exact Mass440.23
IUPAC Name[(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(S)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOCO[C@@H](C)C1
InChIInChI=1S/C22H36N2O5S/c1-16(2)13-24(30)14-21(25)20(12-18-7-5-4-6-8-18)23-22(26)29-19-9-10-27-15-28-17(3)11-19/h4-8,16-17,19-21,25,30H,9-15H2,1-3H3,(H,23,26)/t17-,19+,20-,21+/m0/s1
InChIKeyRZLZTLZFGVMFRF-FYZZASKESA-N
XLogP3.03
TPSA80.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 123921955
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54574691
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,3,5,6-tetradeuterio-4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 46703664
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3013373
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxypiperidine-1-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 118521027
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[benzyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631497
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 129190049

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate (CID 88966187) is [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(S)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOCO[C@@H](C)C1.
What is the InChIKey of [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is RZLZTLZFGVMFRF-FYZZASKESA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-16(2)13-24(30)14-21(25)20(12-18-7-5-4-6-8-18)23-22(26)29-19-9-10-27-15-28-17(3)11-19/h4-8,16-17,19-21,25,30H,9-15H2,1-3H3,(H,23,26)/t17-,19+,20-,21+/m0/s1.
What are the key properties of [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate?
[(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 440.61 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-4-methyl-1,3-dioxocan-6-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(sulfanyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 88966187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).