(3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide

C39H51F3N8O13 — CID 155301913

About (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide

(3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide (PubChem CID 155301913) has the molecular formula C39H51F3N8O13 and a molecular weight of 896.87 g/mol. Its IUPAC name is (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide.

Molecular Properties

• Compound Name: (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide
• PubChem CID: 155301913
• Molecular Formula: C39H51F3N8O13
• Molecular Weight: 896.87 g/mol
• Exact Mass: 896.35
• IUPAC Name: (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide
• SMILES: NC[C@H]1O[C@@H](O[C@@H](C(NCCCNC(=O)NCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)C2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C39H51F3N8O13/c40-39(41,42)63-24-8-6-22(7-9-24)59-23-10-15-49(16-11-23)21-4-2-20(3-5-21)19-47-37(57)46-14-1-13-45-27(34(44)56)32(62-36-31(55)28(52)25(18-43)60-36)33-29(53)30(54)35(61-33)50-17-12-26(51)48-38(50)58/h2-9,12,17,23,25,27-33,35-36,45,52-55H,1,10-11,13-16,18-19,43H2,(H2,44,56)(H2,46,47,57)(H,48,51,58)/t25-,27?,28-,29?,30?,31-,32+,33+,35-,36+/m1/s1
• InChIKey: FVQMAXUMYULTNX-VOVMOCOTSA-N
• XLogP: -1.77
• TPSA: 307.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.87
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide?

The IUPAC name of (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide (CID 155301913) is (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide.

What is the SMILES notation for (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide?

The canonical SMILES for (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide is NC[C@H]1O[C@@H](O[C@@H](C(NCCCNC(=O)NCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)C2O)[C@H](O)[C@@H]1O.

What is the InChIKey of (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide?

The InChIKey is FVQMAXUMYULTNX-VOVMOCOTSA-N. The full InChI is InChI=1S/C39H51F3N8O13/c40-39(41,42)63-24-8-6-22(7-9-24)59-23-10-15-49(16-11-23)21-4-2-20(3-5-21)19-47-37(57)46-14-1-13-45-27(34(44)56)32(62-36-31(55)28(52)25(18-43)60-36)33-29(53)30(54)35(61-33)50-17-12-26(51)48-38(50)58/h2-9,12,17,23,25,27-33,35-36,45,52-55H,1,10-11,13-16,18-19,43H2,(H2,44,56)(H2,46,47,57)(H,48,51,58)/t25-,27?,28-,29?,30?,31-,32+,33+,35-,36+/m1/s1.

What are the key properties of (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide?

(3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide has a molecular weight of 896.87 g/mol, XLogP of -1.77, 18 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[3-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methylcarbamoylamino]propylamino]propanamide is sourced from PubChem (CID 155301913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).