(2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide

C48H67N9O8 — CID 59721512

About (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide

(2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 59721512) has the molecular formula C48H67N9O8 and a molecular weight of 898.12 g/mol. Its IUPAC name is (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 59721512
• Molecular Formula: C48H67N9O8
• Molecular Weight: 898.12 g/mol
• Exact Mass: 897.51
• IUPAC Name: (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: C=CCO[C@@H]1CC2C(=O)N(CC)C3(C[C@@H](C(=O)NC(CCC)C(=O)C(=O)N[C@@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c4cnccn4)C4CCCCC4)C(C)(C)C)C3)N2C1
• InChI: InChI=1S/C48H67N9O8/c1-8-17-34(39(58)44(62)51-30(4)31-18-13-11-14-19-31)52-42(60)37-26-48(56(10-3)45(63)36-25-33(28-57(36)48)65-24-9-2)29-55(37)46(64)40(47(5,6)7)54-43(61)38(32-20-15-12-16-21-32)53-41(59)35-27-49-22-23-50-35/h9,11,13-14,18-19,22-23,27,30,32-34,36-38,40H,2,8,10,12,15-17,20-21,24-26,28-29H2,1,3-7H3,(H,51,62)(H,52,60)(H,53,59)(H,54,61)/t30-,33+,34?,36?,37-,38-,40+,48?/m0/s1
• InChIKey: YRDIHNFAKZKFLF-FYEXWKKQSA-N
• XLogP: 3.22
• TPSA: 212.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.12
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (CID 59721512) is (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is C=CCO[C@@H]1CC2C(=O)N(CC)C3(C[C@@H](C(=O)NC(CCC)C(=O)C(=O)N[C@@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c4cnccn4)C4CCCCC4)C(C)(C)C)C3)N2C1.

What is the InChIKey of (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is YRDIHNFAKZKFLF-FYEXWKKQSA-N. The full InChI is InChI=1S/C48H67N9O8/c1-8-17-34(39(58)44(62)51-30(4)31-18-13-11-14-19-31)52-42(60)37-26-48(56(10-3)45(63)36-25-33(28-57(36)48)65-24-9-2)29-55(37)46(64)40(47(5,6)7)54-43(61)38(32-20-15-12-16-21-32)53-41(59)35-27-49-22-23-50-35/h9,11,13-14,18-19,22-23,27,30,32-34,36-38,40H,2,8,10,12,15-17,20-21,24-26,28-29H2,1,3-7H3,(H,51,62)(H,52,60)(H,53,59)(H,54,61)/t30-,33+,34?,36?,37-,38-,40+,48?/m0/s1.

What are the key properties of (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

(2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 898.12 g/mol, XLogP of 3.22, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,6R)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-ethyl-1-oxo-6-prop-2-enoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 59721512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).