(2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C28H41N3O6 — CID 40825828

About (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 40825828) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 40825828
• Molecular Formula: C28H41N3O6
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C28H41N3O6/c1-6-19(2)22(23(32)31-16-10-13-21(31)24(33)34)29-25(35)28(20-11-8-7-9-12-20)14-17-30(18-15-28)26(36)37-27(3,4)5/h7-9,11-12,19,21-22H,6,10,13-18H2,1-5H3,(H,29,35)(H,33,34)/t19-,21+,22+/m1/s1
• InChIKey: AZJYINMKJJVQRG-HJNYFJLDSA-N
• XLogP: 3.56
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 40825828) is (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AZJYINMKJJVQRG-HJNYFJLDSA-N. The full InChI is InChI=1S/C28H41N3O6/c1-6-19(2)22(23(32)31-16-10-13-21(31)24(33)34)29-25(35)28(20-11-8-7-9-12-20)14-17-30(18-15-28)26(36)37-27(3,4)5/h7-9,11-12,19,21-22H,6,10,13-18H2,1-5H3,(H,29,35)(H,33,34)/t19-,21+,22+/m1/s1.

What are the key properties of (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 515.65 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 40825828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).