(2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C44H48ClF3N6O6S — CID 15955618

About (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 15955618) has the molecular formula C44H48ClF3N6O6S and a molecular weight of 881.42 g/mol. Its IUPAC name is (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 15955618
• Molecular Formula: C44H48ClF3N6O6S
• Molecular Weight: 881.42 g/mol
• Exact Mass: 880.30
• IUPAC Name: (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(Cl)cc4)s3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1
• InChI: InChI=1S/C44H48ClF3N6O6S/c1-26-14-15-49-20-33(26)37-13-12-31(60-37)19-28(40(57)52-39-32-6-4-5-7-36(32)59-24-35(39)56)18-30(55)22-53-16-17-54(23-34(53)41(58)51-25-44(46,47)48)43(2,3)42-50-21-38(61-42)27-8-10-29(45)11-9-27/h4-15,20-21,28,30,34-35,39,55-56H,16-19,22-25H2,1-3H3,(H,51,58)(H,52,57)/t28-,30-,34-,35+,39-/m0/s1
• InChIKey: WSSCUQOFDGTCKU-MGUGCBMQSA-N
• XLogP: 6.55
• TPSA: 153.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.42
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 15955618) is (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(Cl)cc4)s3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1.

What is the InChIKey of (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is WSSCUQOFDGTCKU-MGUGCBMQSA-N. The full InChI is InChI=1S/C44H48ClF3N6O6S/c1-26-14-15-49-20-33(26)37-13-12-31(60-37)19-28(40(57)52-39-32-6-4-5-7-36(32)59-24-35(39)56)18-30(55)22-53-16-17-54(23-34(53)41(58)51-25-44(46,47)48)43(2,3)42-50-21-38(61-42)27-8-10-29(45)11-9-27/h4-15,20-21,28,30,34-35,39,55-56H,16-19,22-25H2,1-3H3,(H,51,58)(H,52,57)/t28-,30-,34-,35+,39-/m0/s1.

What are the key properties of (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 881.42 g/mol, XLogP of 6.55, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 15955618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).