4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide

C40H52F3N7O12 — CID 176510962

About 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide

4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide (PubChem CID 176510962) has the molecular formula C40H52F3N7O12 and a molecular weight of 879.89 g/mol. Its IUPAC name is 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide
• PubChem CID: 176510962
• Molecular Formula: C40H52F3N7O12
• Molecular Weight: 879.89 g/mol
• Exact Mass: 879.36
• IUPAC Name: 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide
• SMILES: CN(CCCC(=O)NCc1ccc(N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1)[C@H](C(N)=O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)C1O
• InChI: InChI=1S/C40H52F3N7O12/c1-48(15-2-3-27(51)46-20-21-4-8-23(9-5-21)49-16-12-25(13-17-49)59-24-10-6-22(7-11-24)40(41,42)43)29(36(45)57)34(62-38-33(56)30(53)26(19-44)60-38)35-31(54)32(55)37(61-35)50-18-14-28(52)47-39(50)58/h4-11,14,18,25-26,29-35,37-38,53-56H,2-3,12-13,15-17,19-20,44H2,1H3,(H2,45,57)(H,46,51)(H,47,52,58)/t26-,29+,30-,31?,32-,33-,34+,35+,37-,38+/m1/s1
• InChIKey: VPGAXVWDMASZHX-BVYOPQLQSA-N
• XLogP: -1.10
• TPSA: 277.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.89
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide?

The IUPAC name of 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide (CID 176510962) is 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide.

What is the SMILES notation for 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide?

The canonical SMILES for 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide is CN(CCCC(=O)NCc1ccc(N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1)[C@H](C(N)=O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)C1O.

What is the InChIKey of 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide?

The InChIKey is VPGAXVWDMASZHX-BVYOPQLQSA-N. The full InChI is InChI=1S/C40H52F3N7O12/c1-48(15-2-3-27(51)46-20-21-4-8-23(9-5-21)49-16-12-25(13-17-49)59-24-10-6-22(7-11-24)40(41,42)43)29(36(45)57)34(62-38-33(56)30(53)26(19-44)60-38)35-31(54)32(55)37(61-35)50-18-14-28(52)47-39(50)58/h4-11,14,18,25-26,29-35,37-38,53-56H,2-3,12-13,15-17,19-20,44H2,1H3,(H2,45,57)(H,46,51)(H,47,52,58)/t26-,29+,30-,31?,32-,33-,34+,35+,37-,38+/m1/s1.

What are the key properties of 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide?

4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide has a molecular weight of 879.89 g/mol, XLogP of -1.10, 17 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3S)-1-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl]-methylamino]-N-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 176510962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).