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

C26H36N2O8S — CID 25023939

IUPAC1,3-dioxan-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)OC2COCOC2)cc1
InChIInChI=1S/C26H36N2O8S/c1-19(2)14-28(37(31,32)23-11-9-21(33-3)10-12-23)15-25(29)24(13-20-7-5-4-6-8-20)27-26(30)36-22-16-34-18-35-17-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t24-,25+/m0/s1
InChIKeyWJOVSXDCDUIEBO-LOSJGSFVSA-N
MW536.65 g/mol
LogP2.41
Rot. Bonds12

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

1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 25023939) has the molecular formula C26H36N2O8S and a molecular weight of 536.65 g/mol. Its IUPAC name is 1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID25023939
Molecular FormulaC26H36N2O8S
Molecular Weight536.65 g/mol
Exact Mass536.22
IUPAC Name1,3-dioxan-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)OC2COCOC2)cc1
InChIInChI=1S/C26H36N2O8S/c1-19(2)14-28(37(31,32)23-11-9-21(33-3)10-12-23)15-25(29)24(13-20-7-5-4-6-8-20)27-26(30)36-22-16-34-18-35-17-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t24-,25+/m0/s1
InChIKeyWJOVSXDCDUIEBO-LOSJGSFVSA-N
XLogP2.41
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 25023939) is 1,3-dioxan-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 1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 1,3-dioxan-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)OC2COCOC2)cc1.
What is the InChIKey of 1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is WJOVSXDCDUIEBO-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H36N2O8S/c1-19(2)14-28(37(31,32)23-11-9-21(33-3)10-12-23)15-25(29)24(13-20-7-5-4-6-8-20)27-26(30)36-22-16-34-18-35-17-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t24-,25+/m0/s1.
What are the key properties of 1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 536.65 g/mol, XLogP of 2.41, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 25023939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).