(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

C29H42N4O3 — CID 143330196

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (PubChem CID 143330196) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
• PubChem CID: 143330196
• Molecular Formula: C29H42N4O3
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.33
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(O)Cc1ccccc1
• InChI: InChI=1S/C29H42N4O3/c1-21(2)27(31-28(35)22(3)30)29(36)33-17-10-15-25(33)20-32(18-16-23-11-6-4-7-12-23)26(34)19-24-13-8-5-9-14-24/h4-9,11-14,21-22,25-27,34H,10,15-20,30H2,1-3H3,(H,31,35)/t22-,25-,26?,27-/m0/s1
• InChIKey: BBITUUUQKYMFCR-ZDNCQAEVSA-N
• XLogP: 2.57
• TPSA: 98.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (CID 143330196) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(O)Cc1ccccc1.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?

The InChIKey is BBITUUUQKYMFCR-ZDNCQAEVSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-21(2)27(31-28(35)22(3)30)29(36)33-17-10-15-25(33)20-32(18-16-23-11-6-4-7-12-23)26(34)19-24-13-8-5-9-14-24/h4-9,11-14,21-22,25-27,34H,10,15-20,30H2,1-3H3,(H,31,35)/t22-,25-,26?,27-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide has a molecular weight of 494.68 g/mol, XLogP of 2.57, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 143330196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).