(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide

C39H50Br2N10O6S — CID 87592251

About (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide

(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide (PubChem CID 87592251) has the molecular formula C39H50Br2N10O6S and a molecular weight of 946.77 g/mol. Its IUPAC name is (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide
• PubChem CID: 87592251
• Molecular Formula: C39H50Br2N10O6S
• Molecular Weight: 946.77 g/mol
• Exact Mass: 944.20
• IUPAC Name: (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide
• SMILES: CS(=O)(=O)N/C(=N\[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C39H50Br2N10O6S/c1-58(56,57)47-38(50-16-11-29(12-17-50)51-25-27-6-2-3-7-32(27)46-39(51)55)45-34(24-26-22-30(40)35(52)31(41)23-26)36(53)44-33(8-4-5-13-42)37(54)49-20-18-48(19-21-49)28-9-14-43-15-10-28/h2-3,6-7,9-10,14-15,22-23,29,33-34,52H,4-5,8,11-13,16-21,24-25,42H2,1H3,(H,44,53)(H,45,47)(H,46,55)/t33-,34+/m0/s1
• InChIKey: ICAXWLSKRLDHAV-SZAHLOSFSA-N
• XLogP: 3.60
• TPSA: 205.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	946.77
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide (CID 87592251) is (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide is CS(=O)(=O)N/C(=N\[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.

What is the InChIKey of (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide?

The InChIKey is ICAXWLSKRLDHAV-SZAHLOSFSA-N. The full InChI is InChI=1S/C39H50Br2N10O6S/c1-58(56,57)47-38(50-16-11-29(12-17-50)51-25-27-6-2-3-7-32(27)46-39(51)55)45-34(24-26-22-30(40)35(52)31(41)23-26)36(53)44-33(8-4-5-13-42)37(54)49-20-18-48(19-21-49)28-9-14-43-15-10-28/h2-3,6-7,9-10,14-15,22-23,29,33-34,52H,4-5,8,11-13,16-21,24-25,42H2,1H3,(H,44,53)(H,45,47)(H,46,55)/t33-,34+/m0/s1.

What are the key properties of (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide?

(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide has a molecular weight of 946.77 g/mol, XLogP of 3.60, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide is sourced from PubChem (CID 87592251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).