(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C41H43Cl2F3N6O6S — CID 15955615

About (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 15955615) has the molecular formula C41H43Cl2F3N6O6S and a molecular weight of 875.80 g/mol. Its IUPAC name is (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 15955615
• Molecular Formula: C41H43Cl2F3N6O6S
• Molecular Weight: 875.80 g/mol
• Exact Mass: 874.23
• IUPAC Name: (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3c(Cl)cncc3s2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C41H43Cl2F3N6O6S/c1-40(2,39-48-17-34(58-39)23-7-9-25(42)10-8-23)52-12-11-51(31(20-52)38(56)49-22-41(44,45)46)19-26(53)13-24(14-27-15-29-30(43)16-47-18-35(29)59-27)37(55)50-36-28-5-3-4-6-33(28)57-21-32(36)54/h3-10,15-18,24,26,31-32,36,53-54H,11-14,19-22H2,1-2H3,(H,49,56)(H,50,55)/t24-,26-,31-,32+,36-/m0/s1
• InChIKey: IRJJBDYCMMABGP-MJUSNMNVSA-N
• XLogP: 6.38
• TPSA: 153.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.80
LogP ≤ 5	6.38
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-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 15955615) is (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

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

The canonical SMILES for (2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3c(Cl)cncc3s2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.

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

The InChIKey is IRJJBDYCMMABGP-MJUSNMNVSA-N. The full InChI is InChI=1S/C41H43Cl2F3N6O6S/c1-40(2,39-48-17-34(58-39)23-7-9-25(42)10-8-23)52-12-11-51(31(20-52)38(56)49-22-41(44,45)46)19-26(53)13-24(14-27-15-29-30(43)16-47-18-35(29)59-27)37(55)50-36-28-5-3-4-6-33(28)57-21-32(36)54/h3-10,15-18,24,26,31-32,36,53-54H,11-14,19-22H2,1-2H3,(H,49,56)(H,50,55)/t24-,26-,31-,32+,36-/m0/s1.

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

(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 875.80 g/mol, XLogP of 6.38, 13 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-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-[(4-chlorothieno[2,3-c]pyridin-2-yl)methyl]-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 15955615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).