(2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide

C29H39FN4O5 — CID 54273797

About (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide

(2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide (PubChem CID 54273797) has the molecular formula C29H39FN4O5 and a molecular weight of 542.65 g/mol. Its IUPAC name is (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide
• PubChem CID: 54273797
• Molecular Formula: C29H39FN4O5
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.29
• IUPAC Name: (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1F)N(C)C(=O)[C@@H](COCc1ccccc1)N(C)C(=O)COC[C@@H]1CCCN1
• InChI: InChI=1S/C29H39FN4O5/c1-31-28(36)25(16-22-12-7-8-14-24(22)30)34(3)29(37)26(19-38-17-21-10-5-4-6-11-21)33(2)27(35)20-39-18-23-13-9-15-32-23/h4-8,10-12,14,23,25-26,32H,9,13,15-20H2,1-3H3,(H,31,36)/t23-,25+,26+/m0/s1
• InChIKey: RLZKZHIZMGLBOW-SKBVVQJISA-N
• XLogP: 1.75
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide?

The IUPAC name of (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide (CID 54273797) is (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide.

What is the SMILES notation for (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide?

The canonical SMILES for (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide is CNC(=O)[C@@H](Cc1ccccc1F)N(C)C(=O)[C@@H](COCc1ccccc1)N(C)C(=O)COC[C@@H]1CCCN1.

What is the InChIKey of (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide?

The InChIKey is RLZKZHIZMGLBOW-SKBVVQJISA-N. The full InChI is InChI=1S/C29H39FN4O5/c1-31-28(36)25(16-22-12-7-8-14-24(22)30)34(3)29(37)26(19-38-17-21-10-5-4-6-11-21)33(2)27(35)20-39-18-23-13-9-15-32-23/h4-8,10-12,14,23,25-26,32H,9,13,15-20H2,1-3H3,(H,31,36)/t23-,25+,26+/m0/s1.

What are the key properties of (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide?

(2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide has a molecular weight of 542.65 g/mol, XLogP of 1.75, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide is sourced from PubChem (CID 54273797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).