[4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine

C32H49N5O8 — CID 67520504

IUPAC[4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine
SMILESCCNC(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)NCC)c(OC(=O)NCC)c2)cc1OC(=O)NCC.CNC
InChIInChI=1S/C30H42N4O8.C2H7N/c1-7-31-27(35)39-23-13-11-21(17-25(23)41-29(37)33-9-3)15-19(5)20(6)16-22-12-14-24(40-28(36)32-8-2)26(18-22)42-30(38)34-10-4;1-3-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38);3H,1-2H3/t19-,20+;
InChIKeyOKXFHMUDKICZFW-AMDBCLDASA-N
MW631.77 g/mol
LogP5.01
Rot. Bonds13

About [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine

[4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine (PubChem CID 67520504) has the molecular formula C32H49N5O8 and a molecular weight of 631.77 g/mol. Its IUPAC name is [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine.

Molecular Properties

Compound Name[4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine
PubChem CID67520504
Molecular FormulaC32H49N5O8
Molecular Weight631.77 g/mol
Exact Mass631.36
IUPAC Name[4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine
SMILESCCNC(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)NCC)c(OC(=O)NCC)c2)cc1OC(=O)NCC.CNC
InChIInChI=1S/C30H42N4O8.C2H7N/c1-7-31-27(35)39-23-13-11-21(17-25(23)41-29(37)33-9-3)15-19(5)20(6)16-22-12-14-24(40-28(36)32-8-2)26(18-22)42-30(38)34-10-4;1-3-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38);3H,1-2H3/t19-,20+;
InChIKeyOKXFHMUDKICZFW-AMDBCLDASA-N
XLogP5.01
TPSA165.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane
CID 158476401
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate
CID 68726942
[2-hydroxy-5-[2-(methylcarbamoylamino)ethyl]phenyl] N-ethylcarbamate;hydrochloride
CID 173104807
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 173122253
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid
CID 66945568
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66943515

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine?
The IUPAC name of [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine (CID 67520504) is [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine.
What is the SMILES notation for [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine?
The canonical SMILES for [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine is CCNC(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)NCC)c(OC(=O)NCC)c2)cc1OC(=O)NCC.CNC.
What is the InChIKey of [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine?
The InChIKey is OKXFHMUDKICZFW-AMDBCLDASA-N. The full InChI is InChI=1S/C30H42N4O8.C2H7N/c1-7-31-27(35)39-23-13-11-21(17-25(23)41-29(37)33-9-3)15-19(5)20(6)16-22-12-14-24(40-28(36)32-8-2)26(18-22)42-30(38)34-10-4;1-3-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38);3H,1-2H3/t19-,20+;.
What are the key properties of [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine?
[4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine has a molecular weight of 631.77 g/mol, XLogP of 5.01, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine is sourced from PubChem (CID 67520504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).