cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

C27H30Cl2N4O6 — CID 118036129

About cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (PubChem CID 118036129) has the molecular formula C27H30Cl2N4O6 and a molecular weight of 577.47 g/mol. Its IUPAC name is cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
• PubChem CID: 118036129
• Molecular Formula: C27H30Cl2N4O6
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.15
• IUPAC Name: cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4CC(C(=O)O)C[C@@H]4NC(=O)OC(C)(C)C)ncc3c2)c1Cl
• InChI: InChI=1S/C27H30Cl2N4O6/c1-27(2,3)39-26(36)33-18-10-14(24(34)35)9-17(18)32-25-30-12-15-8-13(6-7-16(15)31-25)21-22(28)19(37-4)11-20(38-5)23(21)29/h6-8,11-12,14,17-18H,9-10H2,1-5H3,(H,33,36)(H,34,35)(H,30,31,32)/t14?,17-,18+/m1/s1
• InChIKey: KPTDKEXKEFFYBT-QIWLAUOQSA-N
• XLogP: 5.79
• TPSA: 131.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (CID 118036129) is cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4CC(C(=O)O)C[C@@H]4NC(=O)OC(C)(C)C)ncc3c2)c1Cl.

What is the InChIKey of cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?

The InChIKey is KPTDKEXKEFFYBT-QIWLAUOQSA-N. The full InChI is InChI=1S/C27H30Cl2N4O6/c1-27(2,3)39-26(36)33-18-10-14(24(34)35)9-17(18)32-25-30-12-15-8-13(6-7-16(15)31-25)21-22(28)19(37-4)11-20(38-5)23(21)29/h6-8,11-12,14,17-18H,9-10H2,1-5H3,(H,33,36)(H,34,35)(H,30,31,32)/t14?,17-,18+/m1/s1.

What are the key properties of cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?

cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 577.47 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118036129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).