(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide

C32H46FN5O3 — CID 15947344

About (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide

(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide (PubChem CID 15947344) has the molecular formula C32H46FN5O3 and a molecular weight of 567.75 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
• PubChem CID: 15947344
• Molecular Formula: C32H46FN5O3
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.36
• IUPAC Name: (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(F)cc1)C(C)(C)C
• InChI: InChI=1S/C32H46FN5O3/c1-22(35-5)29(39)36-28(32(2,3)4)31(41)38-18-9-12-26(38)21-37(19-17-23-10-7-6-8-11-23)30(40)27(34)20-24-13-15-25(33)16-14-24/h6-8,10-11,13-16,22,26-28,35H,9,12,17-21,34H2,1-5H3,(H,36,39)/t22-,26-,27+,28+/m0/s1
• InChIKey: PXCHLEWSJQLLNF-GBQNYCKYSA-N
• XLogP: 2.90
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide?

The IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide (CID 15947344) is (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide.

What is the SMILES notation for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide?

The canonical SMILES for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(F)cc1)C(C)(C)C.

What is the InChIKey of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide?

The InChIKey is PXCHLEWSJQLLNF-GBQNYCKYSA-N. The full InChI is InChI=1S/C32H46FN5O3/c1-22(35-5)29(39)36-28(32(2,3)4)31(41)38-18-9-12-26(38)21-37(19-17-23-10-7-6-8-11-23)30(40)27(34)20-24-13-15-25(33)16-14-24/h6-8,10-11,13-16,22,26-28,35H,9,12,17-21,34H2,1-5H3,(H,36,39)/t22-,26-,27+,28+/m0/s1.

What are the key properties of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide?

(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide has a molecular weight of 567.75 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 15947344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).