3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid

C37H49N5O5S — CID 163245512

About 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163245512) has the molecular formula C37H49N5O5S and a molecular weight of 675.90 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 163245512
• Molecular Formula: C37H49N5O5S
• Molecular Weight: 675.90 g/mol
• Exact Mass: 675.35
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CC(C)C)NC2CC3(CC(NC(=O)OC(C)(C)C)C3)C2)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C37H49N5O5S/c1-22(2)14-26(38-27-17-37(18-27)19-28(20-37)39-35(45)47-36(5,6)7)21-46-31-16-30(32-23(3)10-8-11-24(32)4)40-34(41-31)42-48-29-13-9-12-25(15-29)33(43)44/h8-13,15-16,22,26-28,38H,14,17-21H2,1-7H3,(H,39,45)(H,43,44)(H,40,41,42)
• InChIKey: YYWNEWQQJFDMFJ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 134.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.90
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163245512) is 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(OCC(CC(C)C)NC2CC3(CC(NC(=O)OC(C)(C)C)C3)C2)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is YYWNEWQQJFDMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O5S/c1-22(2)14-26(38-27-17-37(18-27)19-28(20-37)39-35(45)47-36(5,6)7)21-46-31-16-30(32-23(3)10-8-11-24(32)4)40-34(41-31)42-48-29-13-9-12-25(15-29)33(43)44/h8-13,15-16,22,26-28,38H,14,17-21H2,1-7H3,(H,39,45)(H,43,44)(H,40,41,42).

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 675.90 g/mol, XLogP of 7.80, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163245512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).