[(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C28H40N2O8S — CID 25023933

IUPAC[(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCCOCOC2)cc1
InChIInChI=1S/C28H40N2O8S/c1-21(2)17-30(39(33,34)25-13-11-23(35-3)12-14-25)18-27(31)26(16-22-8-5-4-6-9-22)29-28(32)38-24-10-7-15-36-20-37-19-24/h4-6,8-9,11-14,21,24,26-27,31H,7,10,15-20H2,1-3H3,(H,29,32)/t24-,26-,27+/m0/s1
InChIKeyLNGFUEZUSQANCV-DOEKTCAHSA-N
MW564.70 g/mol
LogP3.19
Rot. Bonds12

About [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 25023933) has the molecular formula C28H40N2O8S and a molecular weight of 564.70 g/mol. Its IUPAC name is [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID25023933
Molecular FormulaC28H40N2O8S
Molecular Weight564.70 g/mol
Exact Mass564.25
IUPAC Name[(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCCOCOC2)cc1
InChIInChI=1S/C28H40N2O8S/c1-21(2)17-30(39(33,34)25-13-11-23(35-3)12-14-25)18-27(31)26(16-22-8-5-4-6-9-22)29-28(32)38-24-10-7-15-36-20-37-19-24/h4-6,8-9,11-14,21,24,26-27,31H,7,10,15-20H2,1-3H3,(H,29,32)/t24-,26-,27+/m0/s1
InChIKeyLNGFUEZUSQANCV-DOEKTCAHSA-N
XLogP3.19
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 25023933) is [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCCOCOC2)cc1.
What is the InChIKey of [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is LNGFUEZUSQANCV-DOEKTCAHSA-N. The full InChI is InChI=1S/C28H40N2O8S/c1-21(2)17-30(39(33,34)25-13-11-23(35-3)12-14-25)18-27(31)26(16-22-8-5-4-6-9-22)29-28(32)38-24-10-7-15-36-20-37-19-24/h4-6,8-9,11-14,21,24,26-27,31H,7,10,15-20H2,1-3H3,(H,29,32)/t24-,26-,27+/m0/s1.
What are the key properties of [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
[(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 564.70 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-1,3-dioxocan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 25023933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).