N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

C29H34BrN5O3 — CID 162647466

About N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 162647466) has the molecular formula C29H34BrN5O3 and a molecular weight of 580.53 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
• PubChem CID: 162647466
• Molecular Formula: C29H34BrN5O3
• Molecular Weight: 580.53 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
• SMILES: C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(C(C)(C)C)nn1C
• InChI: InChI=1S/C29H34BrN5O3/c1-19(38-18-20-10-7-6-8-11-20)24(17-31)33-27(36)23(15-21-12-9-13-22(30)14-21)32-28(37)25-16-26(29(2,3)4)34-35(25)5/h6-14,16,19,23-24H,15,18H2,1-5H3,(H,32,37)(H,33,36)/t19-,23+,24-/m1/s1
• InChIKey: WJFVNKKWXMSMCB-VEXUSMLFSA-N
• XLogP: 4.43
• TPSA: 109.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-tert-butyl-1-methylpyrazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 162647466) is N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(C(C)(C)C)nn1C.

What is the InChIKey of N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?

The InChIKey is WJFVNKKWXMSMCB-VEXUSMLFSA-N. The full InChI is InChI=1S/C29H34BrN5O3/c1-19(38-18-20-10-7-6-8-11-20)24(17-31)33-27(36)23(15-21-12-9-13-22(30)14-21)32-28(37)25-16-26(29(2,3)4)34-35(25)5/h6-14,16,19,23-24H,15,18H2,1-5H3,(H,32,37)(H,33,36)/t19-,23+,24-/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-tert-butyl-1-methylpyrazole-5-carboxamide?

N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide has a molecular weight of 580.53 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-tert-butyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 162647466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).