methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C29H36N6O3 — CID 58809072

About methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809072) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
• PubChem CID: 58809072
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
• SMILES: COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)nc2ccccc12)C(C)C
• InChI: InChI=1S/C29H36N6O3/c1-19(2)26(28(36)38-3)33-27-21-11-7-8-12-23(21)30-25(32-27)18-34-13-15-35(16-14-34)29(37)31-24-17-22(24)20-9-5-4-6-10-20/h4-12,19,22,24,26H,13-18H2,1-3H3,(H,31,37)(H,30,32,33)/t22-,24+,26-/m0/s1
• InChIKey: RBPAXKMXEDQTNE-FBILRYNDSA-N
• XLogP: 3.62
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809072) is methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)nc2ccccc12)C(C)C.

What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The InChIKey is RBPAXKMXEDQTNE-FBILRYNDSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-19(2)26(28(36)38-3)33-27-21-11-7-8-12-23(21)30-25(32-27)18-34-13-15-35(16-14-34)29(37)31-24-17-22(24)20-9-5-4-6-10-20/h4-12,19,22,24,26H,13-18H2,1-3H3,(H,31,37)(H,30,32,33)/t22-,24+,26-/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 516.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).