2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate

C31H39N3O10 — CID 139212152

IUPAC2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC[C@H]1C[C@H](OC(=O)Nc2cc(C)cc(C)c2)[C@H](OC(=O)Nc2cc(C)cc(C)c2)[C@H](O)O1
InChIInChI=1S/C31H39N3O10/c1-17(2)27(35)40-8-7-32-29(37)41-16-24-15-25(43-30(38)33-22-11-18(3)9-19(4)12-22)26(28(36)42-24)44-31(39)34-23-13-20(5)10-21(6)14-23/h9-14,24-26,28,36H,1,7-8,15-16H2,2-6H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25+,26+,28-/m1/s1
InChIKeyMCPKXSNVLGLFAG-ARXPIFDKSA-N
MW613.66 g/mol
LogP4.41
Rot. Bonds10

About 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 139212152) has the molecular formula C31H39N3O10 and a molecular weight of 613.66 g/mol. Its IUPAC name is 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID139212152
Molecular FormulaC31H39N3O10
Molecular Weight613.66 g/mol
Exact Mass613.26
IUPAC Name2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC[C@H]1C[C@H](OC(=O)Nc2cc(C)cc(C)c2)[C@H](OC(=O)Nc2cc(C)cc(C)c2)[C@H](O)O1
InChIInChI=1S/C31H39N3O10/c1-17(2)27(35)40-8-7-32-29(37)41-16-24-15-25(43-30(38)33-22-11-18(3)9-19(4)12-22)26(28(36)42-24)44-31(39)34-23-13-20(5)10-21(6)14-23/h9-14,24-26,28,36H,1,7-8,15-16H2,2-6H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25+,26+,28-/m1/s1
InChIKeyMCPKXSNVLGLFAG-ARXPIFDKSA-N
XLogP4.41
TPSA170.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.66
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 139212152) is 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OC[C@H]1C[C@H](OC(=O)Nc2cc(C)cc(C)c2)[C@H](OC(=O)Nc2cc(C)cc(C)c2)[C@H](O)O1.
What is the InChIKey of 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is MCPKXSNVLGLFAG-ARXPIFDKSA-N. The full InChI is InChI=1S/C31H39N3O10/c1-17(2)27(35)40-8-7-32-29(37)41-16-24-15-25(43-30(38)33-22-11-18(3)9-19(4)12-22)26(28(36)42-24)44-31(39)34-23-13-20(5)10-21(6)14-23/h9-14,24-26,28,36H,1,7-8,15-16H2,2-6H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25+,26+,28-/m1/s1.
What are the key properties of 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 613.66 g/mol, XLogP of 4.41, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139212152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).