6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide

C54H67F3N12O4S2 — CID 144624908

About 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide (PubChem CID 144624908) has the molecular formula C54H67F3N12O4S2 and a molecular weight of 1069.34 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide
• PubChem CID: 144624908
• Molecular Formula: C54H67F3N12O4S2
• Molecular Weight: 1069.34 g/mol
• Exact Mass: 1068.48
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(N(CC(C)Nc2cc(Nc3ccc4ncsc4c3)ncc2C(=O)NCC[C@@H](C)NC(=O)CC2CCCCC2(F)F)c2ccc3ncsc3c2)ncc1C(=O)NCC[C@@H](C)NC(=O)[C@@H]1CC[C@@H](F)C1
• InChI: InChI=1S/C54H67F3N12O4S2/c1-31(2)64-45-25-49(61-27-41(45)53(73)59-19-16-33(4)67-51(71)35-9-10-37(55)20-35)69(39-12-14-43-47(23-39)75-30-63-43)28-34(5)65-44-24-48(68-38-11-13-42-46(22-38)74-29-62-42)60-26-40(44)52(72)58-18-15-32(3)66-50(70)21-36-8-6-7-17-54(36,56)57/h11-14,22-27,29-37H,6-10,15-21,28H2,1-5H3,(H,58,72)(H,59,73)(H,61,64)(H,66,70)(H,67,71)(H2,60,65,68)/t32-,33-,34?,35-,36?,37-/m1/s1
• InChIKey: IGDWDORHPHZADD-STHALCRRSA-N
• XLogP: 10.50
• TPSA: 207.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.34
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide (CID 144624908) is 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide is CC(C)Nc1cc(N(CC(C)Nc2cc(Nc3ccc4ncsc4c3)ncc2C(=O)NCC[C@@H](C)NC(=O)CC2CCCCC2(F)F)c2ccc3ncsc3c2)ncc1C(=O)NCC[C@@H](C)NC(=O)[C@@H]1CC[C@@H](F)C1.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide?

The InChIKey is IGDWDORHPHZADD-STHALCRRSA-N. The full InChI is InChI=1S/C54H67F3N12O4S2/c1-31(2)64-45-25-49(61-27-41(45)53(73)59-19-16-33(4)67-51(71)35-9-10-37(55)20-35)69(39-12-14-43-47(23-39)75-30-63-43)28-34(5)65-44-24-48(68-38-11-13-42-46(22-38)74-29-62-42)60-26-40(44)52(72)58-18-15-32(3)66-50(70)21-36-8-6-7-17-54(36,56)57/h11-14,22-27,29-37H,6-10,15-21,28H2,1-5H3,(H,58,72)(H,59,73)(H,61,64)(H,66,70)(H,67,71)(H2,60,65,68)/t32-,33-,34?,35-,36?,37-/m1/s1.

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide?

6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide has a molecular weight of 1069.34 g/mol, XLogP of 10.50, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-4-[1-[1,3-benzothiazol-6-yl-[5-[[(3R)-3-[[(1R,3R)-3-fluorocyclopentanecarbonyl]amino]butyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]amino]propan-2-ylamino]-N-[(3R)-3-[[2-(2,2-difluorocyclohexyl)acetyl]amino]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 144624908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).