[(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate

C30H30Cl3N3O8 — CID 139212217

IUPAC[(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OC[C@@H]2C[C@@H](OC(=O)Nc3ccc(C)c(Cl)c3)[C@@H](OC(=O)Nc3ccc(C)c(Cl)c3)[C@H](O)O2)cc1Cl
InChIInChI=1S/C30H30Cl3N3O8/c1-15-4-7-18(10-22(15)31)34-28(38)41-14-21-13-25(43-29(39)35-19-8-5-16(2)23(32)11-19)26(27(37)42-21)44-30(40)36-20-9-6-17(3)24(33)12-20/h4-12,21,25-27,37H,13-14H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t21-,25+,26+,27+/m0/s1
InChIKeyIHGAHWAIMRCWGT-IZIBRLFBSA-N
MW666.94 g/mol
LogP7.46
Rot. Bonds7

About [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate

[(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate (PubChem CID 139212217) has the molecular formula C30H30Cl3N3O8 and a molecular weight of 666.94 g/mol. Its IUPAC name is [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
PubChem CID139212217
Molecular FormulaC30H30Cl3N3O8
Molecular Weight666.94 g/mol
Exact Mass665.11
IUPAC Name[(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OC[C@@H]2C[C@@H](OC(=O)Nc3ccc(C)c(Cl)c3)[C@@H](OC(=O)Nc3ccc(C)c(Cl)c3)[C@H](O)O2)cc1Cl
InChIInChI=1S/C30H30Cl3N3O8/c1-15-4-7-18(10-22(15)31)34-28(38)41-14-21-13-25(43-29(39)35-19-8-5-16(2)23(32)11-19)26(27(37)42-21)44-30(40)36-20-9-6-17(3)24(33)12-20/h4-12,21,25-27,37H,13-14H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t21-,25+,26+,27+/m0/s1
InChIKeyIHGAHWAIMRCWGT-IZIBRLFBSA-N
XLogP7.46
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.94
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate with MolForge

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Related Compounds

(6-methylmorpholin-2-yl)methyl N-(3-chloro-4-methylphenyl)carbamate
CID 102635586
2-[[(2R,4S,5S,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 139212152
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
piperidin-4-yl N-(3-chloro-4-methylphenyl)carbamate
CID 79337796
3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate
CID 103970695
2-piperidin-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate;hydrochloride
CID 138398474
(2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
CID 102406993
[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
CID 102213790
(2,6-dimethylphenyl) N-(3-chloro-4-methylphenyl)carbamate
CID 7996910
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
N-(3-chloro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63763329

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate?
The IUPAC name of [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate (CID 139212217) is [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate.
What is the SMILES notation for [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate?
The canonical SMILES for [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate is Cc1ccc(NC(=O)OC[C@@H]2C[C@@H](OC(=O)Nc3ccc(C)c(Cl)c3)[C@@H](OC(=O)Nc3ccc(C)c(Cl)c3)[C@H](O)O2)cc1Cl.
What is the InChIKey of [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate?
The InChIKey is IHGAHWAIMRCWGT-IZIBRLFBSA-N. The full InChI is InChI=1S/C30H30Cl3N3O8/c1-15-4-7-18(10-22(15)31)34-28(38)41-14-21-13-25(43-29(39)35-19-8-5-16(2)23(32)11-19)26(27(37)42-21)44-30(40)36-20-9-6-17(3)24(33)12-20/h4-12,21,25-27,37H,13-14H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t21-,25+,26+,27+/m0/s1.
What are the key properties of [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate?
[(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate has a molecular weight of 666.94 g/mol, XLogP of 7.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,6R)-4,5-bis[(3-chloro-4-methylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3-chloro-4-methylphenyl)carbamate is sourced from PubChem (CID 139212217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).