tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate

C43H53Br2N9O8 — CID 87601589

About tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate

tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate (PubChem CID 87601589) has the molecular formula C43H53Br2N9O8 and a molecular weight of 983.76 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
• PubChem CID: 87601589
• Molecular Formula: C43H53Br2N9O8
• Molecular Weight: 983.76 g/mol
• Exact Mass: 981.24
• IUPAC Name: tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C43H53Br2N9O8/c1-43(2,3)62-42(61)47-15-7-6-10-34(39(58)52-22-20-51(21-23-52)28-11-16-46-17-12-28)48-37(56)35(26-27-24-31(44)36(55)32(45)25-27)50-40(59)53-18-13-29(14-19-53)54-38(57)30-8-4-5-9-33(30)49-41(54)60/h4-5,8-9,11-12,16-17,24-25,29,34-35,55H,6-7,10,13-15,18-23,26H2,1-3H3,(H,47,61)(H,48,56)(H,49,60)(H,50,59)/t34-,35+/m0/s1
• InChIKey: DJMFAGYBHBGIOZ-OIDHKYIRSA-N
• XLogP: 4.80
• TPSA: 211.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.76
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate (CID 87601589) is tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1.

What is the InChIKey of tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate?

The InChIKey is DJMFAGYBHBGIOZ-OIDHKYIRSA-N. The full InChI is InChI=1S/C43H53Br2N9O8/c1-43(2,3)62-42(61)47-15-7-6-10-34(39(58)52-22-20-51(21-23-52)28-11-16-46-17-12-28)48-37(56)35(26-27-24-31(44)36(55)32(45)25-27)50-40(59)53-18-13-29(14-19-53)54-38(57)30-8-4-5-9-33(30)49-41(54)60/h4-5,8-9,11-12,16-17,24-25,29,34-35,55H,6-7,10,13-15,18-23,26H2,1-3H3,(H,47,61)(H,48,56)(H,49,60)(H,50,59)/t34-,35+/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate?

tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate has a molecular weight of 983.76 g/mol, XLogP of 4.80, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate is sourced from PubChem (CID 87601589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).