(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C₃₅H₄₃N₇O₅ — CID 154968157

About (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154968157) has the molecular formula C₃₅H₄₃N₇O₅ and a molecular weight of 641.77 g/mol. Its IUPAC name is (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 154968157
• Molecular Formula: C₃₅H₄₃N₇O₅
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.33
• IUPAC Name: (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: [H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(C6=NN(C)C(O)O6)cc5)CC4)C3)C2=O)ccc1N)C1CCOCC1
• InChI: InChI=1S/C35H43N7O5/c1-39-34(45)47-32(38-39)26-4-2-23(3-5-26)24-8-14-41(15-9-24)30(43)21-40-16-12-35(22-40)13-17-42(33(35)44)27-6-7-29(36)28(20-27)31(37)25-10-18-46-19-11-25/h2-8,20,25,34,37,45H,9-19,21-22,36H2,1H3/b37-31+/t34?,35-/m0/s1
• InChIKey: HTKMOCHTLVEQEP-AEQMPIMMSA-N
• XLogP: 2.71
• TPSA: 148.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154968157) is (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(C6=NN(C)C(O)O6)cc5)CC4)C3)C2=O)ccc1N)C1CCOCC1.

What is the InChIKey of (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is HTKMOCHTLVEQEP-AEQMPIMMSA-N. The full InChI is InChI=1S/C35H43N7O5/c1-39-34(45)47-32(38-39)26-4-2-23(3-5-26)24-8-14-41(15-9-24)30(43)21-40-16-12-35(22-40)13-17-42(33(35)44)27-6-7-29(36)28(20-27)31(37)25-10-18-46-19-11-25/h2-8,20,25,34,37,45H,9-19,21-22,36H2,1H3/b37-31+/t34?,35-/m0/s1.

What are the key properties of (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 641.77 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[4-amino-3-(oxane-4-carboximidoyl)phenyl]-7-[2-[4-[4-(2-hydroxy-3-methyl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154968157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154968157 — identifiers, structure, computed properties (public domain)

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