(3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid

C31H47N3O7 — CID 148629932

About (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid

(3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid (PubChem CID 148629932) has the molecular formula C31H47N3O7 and a molecular weight of 573.73 g/mol. Its IUPAC name is (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid
• PubChem CID: 148629932
• Molecular Formula: C31H47N3O7
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.34
• IUPAC Name: (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid
• SMILES: CCCOc1cncc([C@H](CC(=O)O)CC(=O)[C@@H]2CCCN(C(=O)CCC3CCN(C(=O)OC(C)(C)C)CC3)C2)c1
• InChI: InChI=1S/C31H47N3O7/c1-5-15-40-26-16-25(19-32-20-26)24(18-29(37)38)17-27(35)23-7-6-12-34(21-23)28(36)9-8-22-10-13-33(14-11-22)30(39)41-31(2,3)4/h16,19-20,22-24H,5-15,17-18,21H2,1-4H3,(H,37,38)/t23-,24+/m1/s1
• InChIKey: NHYJHJUTNHIUMV-RPWUZVMVSA-N
• XLogP: 5.05
• TPSA: 126.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid?

The IUPAC name of (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid (CID 148629932) is (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid.

What is the SMILES notation for (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid?

The canonical SMILES for (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid is CCCOc1cncc([C@H](CC(=O)O)CC(=O)[C@@H]2CCCN(C(=O)CCC3CCN(C(=O)OC(C)(C)C)CC3)C2)c1.

What is the InChIKey of (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid?

The InChIKey is NHYJHJUTNHIUMV-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H47N3O7/c1-5-15-40-26-16-25(19-32-20-26)24(18-29(37)38)17-27(35)23-7-6-12-34(21-23)28(36)9-8-22-10-13-33(14-11-22)30(39)41-31(2,3)4/h16,19-20,22-24H,5-15,17-18,21H2,1-4H3,(H,37,38)/t23-,24+/m1/s1.

What are the key properties of (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid?

(3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid has a molecular weight of 573.73 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid is sourced from PubChem (CID 148629932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).