[(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate

C29H30N4O5 — CID 163687683

IUPAC[(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate
SMILESCOc1cc(-c2ccc(C3(C(O)O)CC3)cc2)ccc1-n1nnc(C)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H30N4O5/c1-18-26(30-28(36)38-19(2)20-7-5-4-6-8-20)33(32-31-18)24-14-11-22(17-25(24)37-3)21-9-12-23(13-10-21)29(15-16-29)27(34)35/h4-14,17,19,27,34-35H,15-16H2,1-3H3,(H,30,36)/t19-/m1/s1
InChIKeyJQGMCXWMEMVNBW-LJQANCHMSA-N
MW514.58 g/mol
LogP4.90
Rot. Bonds8

About [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate (PubChem CID 163687683) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate
PubChem CID163687683
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name[(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate
SMILESCOc1cc(-c2ccc(C3(C(O)O)CC3)cc2)ccc1-n1nnc(C)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H30N4O5/c1-18-26(30-28(36)38-19(2)20-7-5-4-6-8-20)33(32-31-18)24-14-11-22(17-25(24)37-3)21-9-12-23(13-10-21)29(15-16-29)27(34)35/h4-14,17,19,27,34-35H,15-16H2,1-3H3,(H,30,36)/t19-/m1/s1
InChIKeyJQGMCXWMEMVNBW-LJQANCHMSA-N
XLogP4.90
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate (CID 163687683) is [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate is COc1cc(-c2ccc(C3(C(O)O)CC3)cc2)ccc1-n1nnc(C)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate?
The InChIKey is JQGMCXWMEMVNBW-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-18-26(30-28(36)38-19(2)20-7-5-4-6-8-20)33(32-31-18)24-14-11-22(17-25(24)37-3)21-9-12-23(13-10-21)29(15-16-29)27(34)35/h4-14,17,19,27,34-35H,15-16H2,1-3H3,(H,30,36)/t19-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate has a molecular weight of 514.58 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 163687683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).