(2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide

C38H49N11O9 — CID 71097025

About (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide

(2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 71097025) has the molecular formula C38H49N11O9 and a molecular weight of 803.88 g/mol. Its IUPAC name is (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 71097025
• Molecular Formula: C38H49N11O9
• Molecular Weight: 803.88 g/mol
• Exact Mass: 803.37
• IUPAC Name: (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)CNC(=O)c1cnccn1)N(C)C(=O)[C@@H]1CCCN12)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C38H49N11O9/c1-5-10-24(32(53)35(56)43-20-29(51)45-31(37(58)46(2)3)23-11-7-6-8-12-23)44-34(55)27-17-38(47(4)36(57)26-13-9-16-49(26)38)22-48(27)30(52)21-41-28(50)19-42-33(54)25-18-39-14-15-40-25/h6-8,11-12,14-15,18,24,26-27,31H,5,9-10,13,16-17,19-22H2,1-4H3,(H,41,50)(H,42,54)(H,43,56)(H,44,55)(H,45,51)/t24?,26-,27-,31?,38?/m0/s1
• InChIKey: OEJMZQHUXYUGDP-IOPFUGHKSA-N
• XLogP: -2.53
• TPSA: 252.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.88
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (CID 71097025) is (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)CNC(=O)c1cnccn1)N(C)C(=O)[C@@H]1CCCN12)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is OEJMZQHUXYUGDP-IOPFUGHKSA-N. The full InChI is InChI=1S/C38H49N11O9/c1-5-10-24(32(53)35(56)43-20-29(51)45-31(37(58)46(2)3)23-11-7-6-8-12-23)44-34(55)27-17-38(47(4)36(57)26-13-9-16-49(26)38)22-48(27)30(52)21-41-28(50)19-42-33(54)25-18-39-14-15-40-25/h6-8,11-12,14-15,18,24,26-27,31H,5,9-10,13,16-17,19-22H2,1-4H3,(H,41,50)(H,42,54)(H,43,56)(H,44,55)(H,45,51)/t24?,26-,27-,31?,38?/m0/s1.

What are the key properties of (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

(2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 803.88 g/mol, XLogP of -2.53, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,7aS)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-1-oxo-1'-[2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]spiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 71097025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).