[(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate

C26H27N3O3 — CID 10274235

IUPAC[(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate
SMILESC[C@H](OC(=O)NCc1ccccc1-c1cccnc1C(=O)NCC1CC1)c1ccccc1
InChIInChI=1S/C26H27N3O3/c1-18(20-8-3-2-4-9-20)32-26(31)29-17-21-10-5-6-11-22(21)23-12-7-15-27-24(23)25(30)28-16-19-13-14-19/h2-12,15,18-19H,13-14,16-17H2,1H3,(H,28,30)(H,29,31)/t18-/m0/s1
InChIKeyXDJDZSJJFQIPAM-SFHVURJKSA-N
MW429.52 g/mol
LogP4.88
Rot. Bonds8

About [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate

[(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate (PubChem CID 10274235) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate
PubChem CID10274235
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name[(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate
SMILESC[C@H](OC(=O)NCc1ccccc1-c1cccnc1C(=O)NCC1CC1)c1ccccc1
InChIInChI=1S/C26H27N3O3/c1-18(20-8-3-2-4-9-20)32-26(31)29-17-21-10-5-6-11-22(21)23-12-7-15-27-24(23)25(30)28-16-19-13-14-19/h2-12,15,18-19H,13-14,16-17H2,1H3,(H,28,30)(H,29,31)/t18-/m0/s1
InChIKeyXDJDZSJJFQIPAM-SFHVURJKSA-N
XLogP4.88
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate?
The IUPAC name of [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate (CID 10274235) is [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate.
What is the SMILES notation for [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate?
The canonical SMILES for [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate is C[C@H](OC(=O)NCc1ccccc1-c1cccnc1C(=O)NCC1CC1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate?
The InChIKey is XDJDZSJJFQIPAM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18(20-8-3-2-4-9-20)32-26(31)29-17-21-10-5-6-11-22(21)23-12-7-15-27-24(23)25(30)28-16-19-13-14-19/h2-12,15,18-19H,13-14,16-17H2,1H3,(H,28,30)(H,29,31)/t18-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate?
[(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] N-[[2-[2-(cyclopropylmethylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate is sourced from PubChem (CID 10274235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).