(4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

C34H44N6O4S — CID 172612801

About (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

(4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (PubChem CID 172612801) has the molecular formula C34H44N6O4S and a molecular weight of 632.83 g/mol. Its IUPAC name is (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• PubChem CID: 172612801
• Molecular Formula: C34H44N6O4S
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.31
• IUPAC Name: (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• SMILES: C=C[C@H](Oc1nc(C(=O)C2=C(N)[C@@]3(CCC2)CCCc2sc(N)c(C#N)c23)nc2c1COC[C@]21CCOC1)[C@@H](C)CCCNC
• InChI: InChI=1S/C34H44N6O4S/c1-4-24(20(2)8-7-14-38-3)44-32-23-17-43-19-33(13-15-42-18-33)29(23)39-31(40-32)27(41)21-9-5-11-34(28(21)36)12-6-10-25-26(34)22(16-35)30(37)45-25/h4,20,24,38H,1,5-15,17-19,36-37H2,2-3H3/t20-,24-,33+,34-/m0/s1
• InChIKey: NTENYBCCHDWHQN-SAQLXAAMSA-N
• XLogP: 4.60
• TPSA: 158.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The IUPAC name of (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (CID 172612801) is (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

What is the SMILES notation for (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The canonical SMILES for (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is C=C[C@H](Oc1nc(C(=O)C2=C(N)[C@@]3(CCC2)CCCc2sc(N)c(C#N)c23)nc2c1COC[C@]21CCOC1)[C@@H](C)CCCNC.

What is the InChIKey of (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The InChIKey is NTENYBCCHDWHQN-SAQLXAAMSA-N. The full InChI is InChI=1S/C34H44N6O4S/c1-4-24(20(2)8-7-14-38-3)44-32-23-17-43-19-33(13-15-42-18-33)29(23)39-31(40-32)27(41)21-9-5-11-34(28(21)36)12-6-10-25-26(34)22(16-35)30(37)45-25/h4,20,24,38H,1,5-15,17-19,36-37H2,2-3H3/t20-,24-,33+,34-/m0/s1.

What are the key properties of (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

(4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile has a molecular weight of 632.83 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,2'-diamino-1'-[(8R)-4-[(3S,4S)-4-methyl-7-(methylamino)hept-1-en-3-yl]oxyspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is sourced from PubChem (CID 172612801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).