N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide

C32H29BrN4O3 — CID 162647006

IUPACN-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide
SMILESC[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C32H29BrN4O3/c1-22(40-21-23-8-3-2-4-9-23)30(19-34)37-32(39)29(17-24-10-5-14-28(33)16-24)36-31(38)26-12-6-11-25(18-26)27-13-7-15-35-20-27/h2-16,18,20,22,29-30H,17,21H2,1H3,(H,36,38)(H,37,39)/t22-,29+,30-/m1/s1
InChIKeyMECMHMVDUUQHDR-ZDERHKTGSA-N
MW597.51 g/mol
LogP5.47
Rot. Bonds11

About N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide

N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide (PubChem CID 162647006) has the molecular formula C32H29BrN4O3 and a molecular weight of 597.51 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide
PubChem CID162647006
Molecular FormulaC32H29BrN4O3
Molecular Weight597.51 g/mol
Exact Mass596.14
IUPAC NameN-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide
SMILESC[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C32H29BrN4O3/c1-22(40-21-23-8-3-2-4-9-23)30(19-34)37-32(39)29(17-24-10-5-14-28(33)16-24)36-31(38)26-12-6-11-25(18-26)27-13-7-15-35-20-27/h2-16,18,20,22,29-30H,17,21H2,1H3,(H,36,38)(H,37,39)/t22-,29+,30-/m1/s1
InChIKeyMECMHMVDUUQHDR-ZDERHKTGSA-N
XLogP5.47
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.51
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide?
The IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide (CID 162647006) is N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide?
The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide is C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cccc(-c2cccnc2)c1.
What is the InChIKey of N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide?
The InChIKey is MECMHMVDUUQHDR-ZDERHKTGSA-N. The full InChI is InChI=1S/C32H29BrN4O3/c1-22(40-21-23-8-3-2-4-9-23)30(19-34)37-32(39)29(17-24-10-5-14-28(33)16-24)36-31(38)26-12-6-11-25(18-26)27-13-7-15-35-20-27/h2-16,18,20,22,29-30H,17,21H2,1H3,(H,36,38)(H,37,39)/t22-,29+,30-/m1/s1.
What are the key properties of N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide?
N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide has a molecular weight of 597.51 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 162647006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).