(7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C39H51N13O4S — CID 176946736

About (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946736) has the molecular formula C39H51N13O4S and a molecular weight of 797.99 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946736
• Molecular Formula: C39H51N13O4S
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.39
• IUPAC Name: (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CCN(CC1CCC2(C1)CN(C(=O)n1cnc([N+](=O)[O-])n1)C2)C1=NC(C)(N2CCCNC[C@@H]2C)NC(c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)=C1
• InChI: InChI=1S/C39H51N13O4S/c1-4-48(20-25-10-13-38(17-25)21-49(22-38)36(53)51-23-43-35(46-51)52(54)55)30-16-28(44-37(3,45-30)50-15-7-14-42-19-24(50)2)32-26-8-5-11-39(33(26)56-47-32)12-6-9-29-31(39)27(18-40)34(41)57-29/h16,23-25,42,44H,4-15,17,19-22,41H2,1-3H3/t24-,25?,37?,39-/m0/s1
• InChIKey: MPUAQYKWQZLTHO-NYRUILPGSA-N
• XLogP: 4.44
• TPSA: 212.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946736) is (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CCN(CC1CCC2(C1)CN(C(=O)n1cnc([N+](=O)[O-])n1)C2)C1=NC(C)(N2CCCNC[C@@H]2C)NC(c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)=C1.

What is the InChIKey of (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is MPUAQYKWQZLTHO-NYRUILPGSA-N. The full InChI is InChI=1S/C39H51N13O4S/c1-4-48(20-25-10-13-38(17-25)21-49(22-38)36(53)51-23-43-35(46-51)52(54)55)30-16-28(44-37(3,45-30)50-15-7-14-42-19-24(50)2)32-26-8-5-11-39(33(26)56-47-32)12-6-9-29-31(39)27(18-40)34(41)57-29/h16,23-25,42,44H,4-15,17,19-22,41H2,1-3H3/t24-,25?,37?,39-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 797.99 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[ethyl-[[2-(3-nitro-1,2,4-triazole-1-carbonyl)-2-azaspiro[3.4]octan-6-yl]methyl]amino]-2-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]-1H-pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176946736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).