6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one

C54H63N9O5S4 — CID 159234830

About 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one

6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one (PubChem CID 159234830) has the molecular formula C54H63N9O5S4 and a molecular weight of 1046.42 g/mol. Its IUPAC name is 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one.

Molecular Properties

• Compound Name: 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one
• PubChem CID: 159234830
• Molecular Formula: C54H63N9O5S4
• Molecular Weight: 1046.42 g/mol
• Exact Mass: 1045.38
• IUPAC Name: 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one
• SMILES: C=C1NC2(CC2)C(CC(=O)CCc2nc(-c3nc(C(=O)CCCCN(C)CCCCC(=O)c4csc(-c5csc(CCC(=O)CC6=C(C7=N[C@@H](C)CC7)C(=O)NC67CC7)n5)n4)cs3)cs2)=C1C1=N[C@@H](C)CC1
• InChI: InChI=1S/C54H63N9O5S4/c1-31-11-15-38(55-31)48-33(3)61-53(19-20-53)36(48)25-34(64)13-17-46-57-42(29-69-46)51-59-40(27-71-51)44(66)9-5-7-23-63(4)24-8-6-10-45(67)41-28-72-52(60-41)43-30-70-47(58-43)18-14-35(65)26-37-49(39-16-12-32(2)56-39)50(68)62-54(37)21-22-54/h27-32,61H,3,5-26H2,1-2,4H3,(H,62,68)/t31-,32-/m0/s1
• InChIKey: MWQYVQCJZNNVKR-ACHIHNKUSA-N
• XLogP: 10.12
• TPSA: 188.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.42
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one?

The IUPAC name of 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one (CID 159234830) is 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one.

What is the SMILES notation for 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one?

The canonical SMILES for 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one is C=C1NC2(CC2)C(CC(=O)CCc2nc(-c3nc(C(=O)CCCCN(C)CCCCC(=O)c4csc(-c5csc(CCC(=O)CC6=C(C7=N[C@@H](C)CC7)C(=O)NC67CC7)n5)n4)cs3)cs2)=C1C1=N[C@@H](C)CC1.

What is the InChIKey of 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one?

The InChIKey is MWQYVQCJZNNVKR-ACHIHNKUSA-N. The full InChI is InChI=1S/C54H63N9O5S4/c1-31-11-15-38(55-31)48-33(3)61-53(19-20-53)36(48)25-34(64)13-17-46-57-42(29-69-46)51-59-40(27-71-51)44(66)9-5-7-23-63(4)24-8-6-10-45(67)41-28-72-52(60-41)43-30-70-47(58-43)18-14-35(65)26-37-49(39-16-12-32(2)56-39)50(68)62-54(37)21-22-54/h27-32,61H,3,5-26H2,1-2,4H3,(H,62,68)/t31-,32-/m0/s1.

What are the key properties of 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one?

6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one has a molecular weight of 1046.42 g/mol, XLogP of 10.12, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-7-[4-[4-[4-[5-[methyl-[5-[2-[2-[4-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-methylidene-4-azaspiro[2.4]hept-6-en-7-yl]-3-oxobutyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-5-oxopentyl]amino]pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-oxobutyl]-4-azaspiro[2.4]hept-6-en-5-one is sourced from PubChem (CID 159234830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).