N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide

C37H41N9O6S2 — CID 146036904

About N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide

N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide (PubChem CID 146036904) has the molecular formula C37H41N9O6S2 and a molecular weight of 771.93 g/mol. Its IUPAC name is N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide
• PubChem CID: 146036904
• Molecular Formula: C37H41N9O6S2
• Molecular Weight: 771.93 g/mol
• Exact Mass: 771.26
• IUPAC Name: N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide
• SMILES: C[C@H]1CCC(C2=C(CC(=O)NCC(=O)c3csc([C@@H](N)C(=O)c4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC56CC6)n4)n3)C3(CC3)NC2=O)=N1
• InChI: InChI=1S/C37H41N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,31H,3-14,38H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/t17-,18-,31-/m0/s1
• InChIKey: JWSSANKUQQCBBA-UWGAKSRVSA-N
• XLogP: 2.34
• TPSA: 227.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.93
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide?

The IUPAC name of N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide (CID 146036904) is N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide.

What is the SMILES notation for N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide?

The canonical SMILES for N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide is C[C@H]1CCC(C2=C(CC(=O)NCC(=O)c3csc([C@@H](N)C(=O)c4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC56CC6)n4)n3)C3(CC3)NC2=O)=N1.

What is the InChIKey of N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide?

The InChIKey is JWSSANKUQQCBBA-UWGAKSRVSA-N. The full InChI is InChI=1S/C37H41N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,31H,3-14,38H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/t17-,18-,31-/m0/s1.

What are the key properties of N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide?

N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide has a molecular weight of 771.93 g/mol, XLogP of 2.34, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S)-2-amino-2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]methyl]-2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetamide is sourced from PubChem (CID 146036904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).