2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

C37H37BrN10O6S5 — CID 170246786

About 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 170246786) has the molecular formula C37H37BrN10O6S5 and a molecular weight of 958.01 g/mol. Its IUPAC name is 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 170246786
• Molecular Formula: C37H37BrN10O6S5
• Molecular Weight: 958.01 g/mol
• Exact Mass: 956.07
• IUPAC Name: 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
• SMILES: C/C=C(\NC(=O)C[C@@H](C)O)c1nc(C(=O)NC(c2nc(C(=O)N[C@H](c3nc(-c4nc(-c5nc(Br)cs5)ccc4-c4nc(C(N)=O)cs4)cs3)[C@@H](C)O)cs2)C(C)C)cs1
• InChI: InChI=1S/C37H37BrN10O6S5/c1-6-19(40-26(51)9-16(4)49)34-44-23(12-56-34)31(53)47-27(15(2)3)36-45-24(13-58-36)32(54)48-28(17(5)50)37-42-21(10-57-37)29-18(33-43-22(11-55-33)30(39)52)7-8-20(41-29)35-46-25(38)14-59-35/h6-8,10-17,27-28,49-50H,9H2,1-5H3,(H2,39,52)(H,40,51)(H,47,53)(H,48,54)/b19-6-/t16-,17-,27?,28+/m1/s1
• InChIKey: VOSQWFIHTRITNY-JPTCCERQSA-N
• XLogP: 6.45
• TPSA: 248.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	958.01
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 170246786) is 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is C/C=C(\NC(=O)C[C@@H](C)O)c1nc(C(=O)NC(c2nc(C(=O)N[C@H](c3nc(-c4nc(-c5nc(Br)cs5)ccc4-c4nc(C(N)=O)cs4)cs3)[C@@H](C)O)cs2)C(C)C)cs1.

What is the InChIKey of 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?

The InChIKey is VOSQWFIHTRITNY-JPTCCERQSA-N. The full InChI is InChI=1S/C37H37BrN10O6S5/c1-6-19(40-26(51)9-16(4)49)34-44-23(12-56-34)31(53)47-27(15(2)3)36-45-24(13-58-36)32(54)48-28(17(5)50)37-42-21(10-57-37)29-18(33-43-22(11-55-33)30(39)52)7-8-20(41-29)35-46-25(38)14-59-35/h6-8,10-17,27-28,49-50H,9H2,1-5H3,(H2,39,52)(H,40,51)(H,47,53)(H,48,54)/b19-6-/t16-,17-,27?,28+/m1/s1.

What are the key properties of 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?

2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 958.01 g/mol, XLogP of 6.45, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 170246786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).