(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid

C24H34N2O4 — CID 155633143

About (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155633143) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 155633143
• Molecular Formula: C24H34N2O4
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.25
• IUPAC Name: (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CC1(CN2CC[C@H](C(=O)O)C2)CC1)[C@H]1CC1c1ccccc1
• InChI: InChI=1S/C24H34N2O4/c1-23(2,3)30-22(29)26(20-13-19(20)17-7-5-4-6-8-17)16-24(10-11-24)15-25-12-9-18(14-25)21(27)28/h4-8,18-20H,9-16H2,1-3H3,(H,27,28)/t18-,19?,20-/m0/s1
• InChIKey: ZYQHDOQPBZNRFR-WMEOFMBSSA-N
• XLogP: 3.97
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid (CID 155633143) is (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N(CC1(CN2CC[C@H](C(=O)O)C2)CC1)[C@H]1CC1c1ccccc1.

What is the InChIKey of (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ZYQHDOQPBZNRFR-WMEOFMBSSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-23(2,3)30-22(29)26(20-13-19(20)17-7-5-4-6-8-17)16-24(10-11-24)15-25-12-9-18(14-25)21(27)28/h4-8,18-20H,9-16H2,1-3H3,(H,27,28)/t18-,19?,20-/m0/s1.

What are the key properties of (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid?

(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 414.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155633143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).