oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

About oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (PubChem CID 16729860) has the molecular formula C31H47N2O11PS and a molecular weight of 686.76 g/mol. Its IUPAC name is oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Name	oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
PubChem CID	16729860
Molecular Formula	C31H47N2O11PS
Molecular Weight	686.76 g/mol
Exact Mass	686.26
IUPAC Name	oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
SMILES	CCOP(=O)(COc1ccc(C[C@H](NC(=O)OC2CCOC2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC
InChI	InChI=1S/C31H47N2O11PS/c1-6-42-45(36,43-7-2)22-41-26-10-8-24(9-11-26)18-29(32-31(35)44-27-16-17-40-21-27)30(34)20-33(19-23(3)4)46(37,38)28-14-12-25(39-5)13-15-28/h8-15,23,27,29-30,34H,6-7,16-22H2,1-5H3,(H,32,35)/t27?,29-,30+/m0/s1
InChIKey	OZKWNIDKQWZOAX-XOMHSYOSSA-N
XLogP	4.43
TPSA	159.16 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	19
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The IUPAC name of oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (CID 16729860) is oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

What is the SMILES notation for oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The canonical SMILES for oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is CCOP(=O)(COc1ccc(C[C@H](NC(=O)OC2CCOC2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC.

What is the InChIKey of oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The InChIKey is OZKWNIDKQWZOAX-XOMHSYOSSA-N. The full InChI is InChI=1S/C31H47N2O11PS/c1-6-42-45(36,43-7-2)22-41-26-10-8-24(9-11-26)18-29(32-31(35)44-27-16-17-40-21-27)30(34)20-33(19-23(3)4)46(37,38)28-14-12-25(39-5)13-15-28/h8-15,23,27,29-30,34H,6-7,16-22H2,1-5H3,(H,32,35)/t27?,29-,30+/m0/s1.

What are the key properties of oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate has a molecular weight of 686.76 g/mol, XLogP of 4.43, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 16729860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).