2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid

C34H40Cl2N8O9 — CID 138488673

About 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid

2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 138488673) has the molecular formula C34H40Cl2N8O9 and a molecular weight of 775.65 g/mol. Its IUPAC name is 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
• PubChem CID: 138488673
• Molecular Formula: C34H40Cl2N8O9
• Molecular Weight: 775.65 g/mol
• Exact Mass: 774.23
• IUPAC Name: 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
• SMILES: COc1cc(OC)c(Cl)c(N(C(=O)OC(C)(C)C)C(=O)N(C)c2cc(Nc3ccc(N4CCC5(CCN(C(=O)O)CC5)C4)cc3[N+](=O)[O-])ncn2)c1Cl
• InChI: InChI=1S/C34H40Cl2N8O9/c1-33(2,3)53-32(48)43(29-27(35)23(51-5)16-24(52-6)28(29)36)30(45)40(4)26-17-25(37-19-38-26)39-21-8-7-20(15-22(21)44(49)50)42-14-11-34(18-42)9-12-41(13-10-34)31(46)47/h7-8,15-17,19H,9-14,18H2,1-6H3,(H,46,47)(H,37,38,39)
• InChIKey: WTAPZPXOIBTFEQ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 193.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.65
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid?

The IUPAC name of 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid (CID 138488673) is 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid.

What is the SMILES notation for 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid?

The canonical SMILES for 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid is COc1cc(OC)c(Cl)c(N(C(=O)OC(C)(C)C)C(=O)N(C)c2cc(Nc3ccc(N4CCC5(CCN(C(=O)O)CC5)C4)cc3[N+](=O)[O-])ncn2)c1Cl.

What is the InChIKey of 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid?

The InChIKey is WTAPZPXOIBTFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N8O9/c1-33(2,3)53-32(48)43(29-27(35)23(51-5)16-24(52-6)28(29)36)30(45)40(4)26-17-25(37-19-38-26)39-21-8-7-20(15-22(21)44(49)50)42-14-11-34(18-42)9-12-41(13-10-34)31(46)47/h7-8,15-17,19H,9-14,18H2,1-6H3,(H,46,47)(H,37,38,39).

What are the key properties of 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid?

2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 775.65 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]amino]-3-nitrophenyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 138488673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).