methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate

C36H46Br2N6O5 — CID 67551885

About methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate

methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate (PubChem CID 67551885) has the molecular formula C36H46Br2N6O5 and a molecular weight of 802.61 g/mol. Its IUPAC name is methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate
• PubChem CID: 67551885
• Molecular Formula: C36H46Br2N6O5
• Molecular Weight: 802.61 g/mol
• Exact Mass: 800.19
• IUPAC Name: methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN(C2CCN(C(=O)[C@H](Cc3cc(Br)cc(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C36H46Br2N6O5/c1-49-33(45)21-24-6-12-41(13-7-24)29-8-14-42(15-9-29)34(46)32(20-25-18-27(37)22-28(38)19-25)40-35(47)43-16-10-30(11-17-43)44-23-26-4-2-3-5-31(26)39-36(44)48/h2-5,18-19,22,24,29-30,32H,6-17,20-21,23H2,1H3,(H,39,48)(H,40,47)/t32-/m0/s1
• InChIKey: CXGHYIVYTQYLQQ-YTTGMZPUSA-N
• XLogP: 5.61
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate (CID 67551885) is methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C2CCN(C(=O)[C@H](Cc3cc(Br)cc(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate?

The InChIKey is CXGHYIVYTQYLQQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H46Br2N6O5/c1-49-33(45)21-24-6-12-41(13-7-24)29-8-14-42(15-9-29)34(46)32(20-25-18-27(37)22-28(38)19-25)40-35(47)43-16-10-30(11-17-43)44-23-26-4-2-3-5-31(26)39-36(44)48/h2-5,18-19,22,24,29-30,32H,6-17,20-21,23H2,1H3,(H,39,48)(H,40,47)/t32-/m0/s1.

What are the key properties of methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate?

methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate has a molecular weight of 802.61 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[1-[(2S)-3-(3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 67551885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).