(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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

C40H43F4N7O7 — CID 139949986

About (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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 139949986) has the molecular formula C40H43F4N7O7 and a molecular weight of 809.82 g/mol. Its IUPAC name is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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: 139949986
• Molecular Formula: C40H43F4N7O7
• Molecular Weight: 809.82 g/mol
• Exact Mass: 809.32
• IUPAC Name: (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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(F)cc2)o1)N1CCN(C[C@@H](O)C[C@H](Cc2cc3cncnc3o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C40H43F4N7O7/c1-39(2,38-46-17-33(58-38)23-7-9-26(41)10-8-23)51-12-11-50(30(19-51)36(55)47-21-40(42,43)44)18-27(52)13-24(14-28-15-25-16-45-22-48-37(25)57-28)35(54)49-34-29-5-3-4-6-32(29)56-20-31(34)53/h3-10,15-17,22,24,27,30-31,34,52-53H,11-14,18-21H2,1-2H3,(H,47,55)(H,49,54)/t24-,27+,30+,31-,34+/m1/s1
• InChIKey: UVRGSPCTNOTTLI-OUWJOZDASA-N
• XLogP: 4.14
• TPSA: 179.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.82
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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 139949986) is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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(F)cc2)o1)N1CCN(C[C@@H](O)C[C@H](Cc2cc3cncnc3o2)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-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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 UVRGSPCTNOTTLI-OUWJOZDASA-N. The full InChI is InChI=1S/C40H43F4N7O7/c1-39(2,38-46-17-33(58-38)23-7-9-26(41)10-8-23)51-12-11-50(30(19-51)36(55)47-21-40(42,43)44)18-27(52)13-24(14-28-15-25-16-45-22-48-37(25)57-28)35(54)49-34-29-5-3-4-6-32(29)56-20-31(34)53/h3-10,15-17,22,24,27,30-31,34,52-53H,11-14,18-21H2,1-2H3,(H,47,55)(H,49,54)/t24-,27+,30+,31-,34+/m1/s1.

What are the key properties of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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 809.82 g/mol, XLogP of 4.14, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4R)-4-(furo[2,3-d]pyrimidin-6-ylmethyl)-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 139949986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).