methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate

C31H39N5O8 — CID 166455199

About methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 166455199) has the molecular formula C31H39N5O8 and a molecular weight of 609.68 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate
• PubChem CID: 166455199
• Molecular Formula: C31H39N5O8
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.28
• IUPAC Name: methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate
• SMILES: COC(=O)/C=C/CC[C@H](NC(=O)c1ncc(OC)o1)C(=O)Nc1cccn(CCC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
• InChI: InChI=1S/C31H39N5O8/c1-42-25(38)8-4-3-6-22(33-29(40)30-32-17-26(43-2)44-30)28(39)34-23-7-5-10-36(31(23)41)11-9-24(37)35-27-20-13-18-12-19(15-20)16-21(27)14-18/h4-5,7-8,10,17-22,27H,3,6,9,11-16H2,1-2H3,(H,33,40)(H,34,39)(H,35,37)/b8-4+/t18?,19?,20?,21?,22-,27?/m0/s1
• InChIKey: OQZTYVGQNGYCKX-SNKIPCKTSA-N
• XLogP: 2.42
• TPSA: 170.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate?

The IUPAC name of methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate (CID 166455199) is methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate.

What is the SMILES notation for methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate?

The canonical SMILES for methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1ncc(OC)o1)C(=O)Nc1cccn(CCC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.

What is the InChIKey of methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate?

The InChIKey is OQZTYVGQNGYCKX-SNKIPCKTSA-N. The full InChI is InChI=1S/C31H39N5O8/c1-42-25(38)8-4-3-6-22(33-29(40)30-32-17-26(43-2)44-30)28(39)34-23-7-5-10-36(31(23)41)11-9-24(37)35-27-20-13-18-12-19(15-20)16-21(27)14-18/h4-5,7-8,10,17-22,27H,3,6,9,11-16H2,1-2H3,(H,33,40)(H,34,39)(H,35,37)/b8-4+/t18?,19?,20?,21?,22-,27?/m0/s1.

What are the key properties of methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate?

methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 609.68 g/mol, XLogP of 2.42, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166455199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).