2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid

C33H45F6N9O12 — CID 171400144

About 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid

2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid (PubChem CID 171400144) has the molecular formula C33H45F6N9O12 and a molecular weight of 873.76 g/mol. Its IUPAC name is 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
• PubChem CID: 171400144
• Molecular Formula: C33H45F6N9O12
• Molecular Weight: 873.76 g/mol
• Exact Mass: 873.31
• IUPAC Name: 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
• SMILES: O=C(O)CNC(COCCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C33H45F6N9O12/c34-32(35,36)21-7-40-9-23(47-21)45-17-14-59-19(30(55)28(17)53)5-43-25(49)1-3-57-12-16(42-11-27(51)52)13-58-4-2-26(50)44-6-20-31(56)29(54)18(15-60-20)46-24-10-41-8-22(48-24)33(37,38)39/h7-10,16-20,28-31,42,53-56H,1-6,11-15H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48)(H,51,52)/t17-,18-,19+,20+,28+,29+,30-,31-/m0/s1
• InChIKey: VSMFXTIBRUGLSI-HBQDBPNNSA-N
• XLogP: -2.10
• TPSA: 300.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.76
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?

The IUPAC name of 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid (CID 171400144) is 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid.

What is the SMILES notation for 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?

The canonical SMILES for 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid is O=C(O)CNC(COCCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?

The InChIKey is VSMFXTIBRUGLSI-HBQDBPNNSA-N. The full InChI is InChI=1S/C33H45F6N9O12/c34-32(35,36)21-7-40-9-23(47-21)45-17-14-59-19(30(55)28(17)53)5-43-25(49)1-3-57-12-16(42-11-27(51)52)13-58-4-2-26(50)44-6-20-31(56)29(54)18(15-60-20)46-24-10-41-8-22(48-24)33(37,38)39/h7-10,16-20,28-31,42,53-56H,1-6,11-15H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48)(H,51,52)/t17-,18-,19+,20+,28+,29+,30-,31-/m0/s1.

What are the key properties of 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid?

2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid has a molecular weight of 873.76 g/mol, XLogP of -2.10, 21 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid is sourced from PubChem (CID 171400144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).