N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide

C33H30ClN3O3 — CID 162660645

IUPACN-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESC[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H30ClN3O3/c1-23(40-22-24-9-4-2-5-10-24)31(21-35)37-33(39)30(20-25-11-8-14-29(34)19-25)36-32(38)28-17-15-27(16-18-28)26-12-6-3-7-13-26/h2-19,23,30-31H,20,22H2,1H3,(H,36,38)(H,37,39)/t23-,30+,31-/m1/s1
InChIKeyUTUPIYLIWLYEQC-YYSPBGNDSA-N
MW552.07 g/mol
LogP5.96
Rot. Bonds11

About N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide

N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide (PubChem CID 162660645) has the molecular formula C33H30ClN3O3 and a molecular weight of 552.07 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide
PubChem CID162660645
Molecular FormulaC33H30ClN3O3
Molecular Weight552.07 g/mol
Exact Mass551.20
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESC[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H30ClN3O3/c1-23(40-22-24-9-4-2-5-10-24)31(21-35)37-33(39)30(20-25-11-8-14-29(34)19-25)36-32(38)28-17-15-27(16-18-28)26-12-6-3-7-13-26/h2-19,23,30-31H,20,22H2,1H3,(H,36,38)(H,37,39)/t23-,30+,31-/m1/s1
InChIKeyUTUPIYLIWLYEQC-YYSPBGNDSA-N
XLogP5.96
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide (CID 162660645) is N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide is C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide?
The InChIKey is UTUPIYLIWLYEQC-YYSPBGNDSA-N. The full InChI is InChI=1S/C33H30ClN3O3/c1-23(40-22-24-9-4-2-5-10-24)31(21-35)37-33(39)30(20-25-11-8-14-29(34)19-25)36-32(38)28-17-15-27(16-18-28)26-12-6-3-7-13-26/h2-19,23,30-31H,20,22H2,1H3,(H,36,38)(H,37,39)/t23-,30+,31-/m1/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide?
N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide has a molecular weight of 552.07 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 162660645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).