[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate

C27H30N2O7 — CID 59544707

IUPAC[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCOc1cc([C@H](C)OC(=O)N[C@@H](C)c2ccc(C(=O)Nc3ccccc3O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H30N2O7/c1-16(18-10-12-19(13-11-18)26(31)29-21-8-6-7-9-22(21)30)28-27(32)36-17(2)20-14-23(33-3)25(35-5)24(15-20)34-4/h6-17,30H,1-5H3,(H,28,32)(H,29,31)/t16-,17-/m0/s1
InChIKeyYZEDCLKCBUYPBW-IRXDYDNUSA-N
MW494.54 g/mol
LogP5.22
Rot. Bonds9

About [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate

[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate (PubChem CID 59544707) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
PubChem CID59544707
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCOc1cc([C@H](C)OC(=O)N[C@@H](C)c2ccc(C(=O)Nc3ccccc3O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H30N2O7/c1-16(18-10-12-19(13-11-18)26(31)29-21-8-6-7-9-22(21)30)28-27(32)36-17(2)20-14-23(33-3)25(35-5)24(15-20)34-4/h6-17,30H,1-5H3,(H,28,32)(H,29,31)/t16-,17-/m0/s1
InChIKeyYZEDCLKCBUYPBW-IRXDYDNUSA-N
XLogP5.22
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate (CID 59544707) is [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate is COc1cc([C@H](C)OC(=O)N[C@@H](C)c2ccc(C(=O)Nc3ccccc3O)cc2)cc(OC)c1OC.
What is the InChIKey of [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is YZEDCLKCBUYPBW-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-16(18-10-12-19(13-11-18)26(31)29-21-8-6-7-9-22(21)30)28-27(32)36-17(2)20-14-23(33-3)25(35-5)24(15-20)34-4/h6-17,30H,1-5H3,(H,28,32)(H,29,31)/t16-,17-/m0/s1.
What are the key properties of [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 494.54 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 59544707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).