N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide

C31H28ClN5O3 — CID 162657512

IUPACN-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide
SMILESC[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C31H28ClN5O3/c1-21(40-19-22-6-3-2-4-7-22)29(16-33)37-31(39)28(15-23-8-5-9-27(32)14-23)36-30(38)25-12-10-24(11-13-25)26-17-34-20-35-18-26/h2-14,17-18,20-21,28-29H,15,19H2,1H3,(H,36,38)(H,37,39)/t21-,28+,29-/m1/s1
InChIKeyVUELCPPLRJAJCW-SPTGULJVSA-N
MW554.05 g/mol
LogP4.75
Rot. Bonds11

About N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide

N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide (PubChem CID 162657512) has the molecular formula C31H28ClN5O3 and a molecular weight of 554.05 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide
PubChem CID162657512
Molecular FormulaC31H28ClN5O3
Molecular Weight554.05 g/mol
Exact Mass553.19
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide
SMILESC[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C31H28ClN5O3/c1-21(40-19-22-6-3-2-4-7-22)29(16-33)37-31(39)28(15-23-8-5-9-27(32)14-23)36-30(38)25-12-10-24(11-13-25)26-17-34-20-35-18-26/h2-14,17-18,20-21,28-29H,15,19H2,1H3,(H,36,38)(H,37,39)/t21-,28+,29-/m1/s1
InChIKeyVUELCPPLRJAJCW-SPTGULJVSA-N
XLogP4.75
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.05
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-pyrimidin-5-ylbenzamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide (CID 162657512) is N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide is C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide?
The InChIKey is VUELCPPLRJAJCW-SPTGULJVSA-N. The full InChI is InChI=1S/C31H28ClN5O3/c1-21(40-19-22-6-3-2-4-7-22)29(16-33)37-31(39)28(15-23-8-5-9-27(32)14-23)36-30(38)25-12-10-24(11-13-25)26-17-34-20-35-18-26/h2-14,17-18,20-21,28-29H,15,19H2,1H3,(H,36,38)(H,37,39)/t21-,28+,29-/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-pyrimidin-5-ylbenzamide?
N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-4-pyrimidin-5-ylbenzamide has a molecular weight of 554.05 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 162657512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).