Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate

C₂₅H₃₇N₃O₇ — CID 153492387

About Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate

Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate (PubChem CID 153492387) has the molecular formula C₂₅H₃₇N₃O₇ and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate.

Molecular Properties

• Compound Name: Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate
• PubChem CID: 153492387
• Molecular Formula: C₂₅H₃₇N₃O₇
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.26
• IUPAC Name: methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate
• SMILES: COC(=O)C(Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C25H37N3O7/c1-24(2,3)34-22(31)28(23(32)35-25(4,5)6)19-13-12-16(15-26-19)14-18(21(30)33-7)27-20(29)17-10-8-9-11-17/h12-13,15,17-18H,8-11,14H2,1-7H3,(H,27,29)
• InChIKey: KTDVAXOWPLUZMZ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate?

The IUPAC name of Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate (CID 153492387) is methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate.

What is the SMILES notation for Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate?

The canonical SMILES for Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate is COC(=O)C(Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)NC(=O)C1CCCC1.

What is the InChIKey of Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate?

The InChIKey is KTDVAXOWPLUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O7/c1-24(2,3)34-22(31)28(23(32)35-25(4,5)6)19-13-12-16(15-26-19)14-18(21(30)33-7)27-20(29)17-10-8-9-11-17/h12-13,15,17-18H,8-11,14H2,1-7H3,(H,27,29).

What are the key properties of Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate?

Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate has a molecular weight of 491.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate is sourced from PubChem (CID 153492387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153492387 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.