3-[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]-3-oxopropanoic acid

C34H45F6N9O13 — CID 167221885

IUPAC3-[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]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NC(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
InChIInChI=1S/C34H45F6N9O13/c35-33(36,37)21-8-41-10-23(48-21)46-17-14-61-19(31(57)29(17)55)6-43-25(50)1-3-59-12-16(45-27(52)5-28(53)54)13-60-4-2-26(51)44-7-20-32(58)30(56)18(15-62-20)47-24-11-42-9-22(49-24)34(38,39)40/h8-11,16-20,29-32,55-58H,1-7,12-15H2,(H,43,50)(H,44,51)(H,45,52)(H,46,48)(H,47,49)(H,53,54)/t17-,18-,19+,20+,29+,30+,31-,32-/m0/s1
InChIKeyXEJTZMLMTBPJER-ZYAAONDOSA-N
MW901.77 g/mol
LogP-2.19
Rot. Bonds21

About 3-[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]-3-oxopropanoic acid

3-[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]-3-oxopropanoic acid (PubChem CID 167221885) has the molecular formula C34H45F6N9O13 and a molecular weight of 901.77 g/mol. Its IUPAC name is 3-[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]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[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]-3-oxopropanoic acid
PubChem CID167221885
Molecular FormulaC34H45F6N9O13
Molecular Weight901.77 g/mol
Exact Mass901.30
IUPAC Name3-[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]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NC(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
InChIInChI=1S/C34H45F6N9O13/c35-33(36,37)21-8-41-10-23(48-21)46-17-14-61-19(31(57)29(17)55)6-43-25(50)1-3-59-12-16(45-27(52)5-28(53)54)13-60-4-2-26(51)44-7-20-32(58)30(56)18(15-62-20)47-24-11-42-9-22(49-24)34(38,39)40/h8-11,16-20,29-32,55-58H,1-7,12-15H2,(H,43,50)(H,44,51)(H,45,52)(H,46,48)(H,47,49)(H,53,54)/t17-,18-,19+,20+,29+,30+,31-,32-/m0/s1
InChIKeyXEJTZMLMTBPJER-ZYAAONDOSA-N
XLogP-2.19
TPSA318.06 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.77
LogP ≤ 5-2.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[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]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-3-oxopropanoic acid?
The IUPAC name of 3-[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]-3-oxopropanoic acid (CID 167221885) is 3-[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]-3-oxopropanoic acid.
What is the SMILES notation for 3-[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]-3-oxopropanoic acid?
The canonical SMILES for 3-[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]-3-oxopropanoic acid is O=C(O)CC(=O)NC(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 3-[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]-3-oxopropanoic acid?
The InChIKey is XEJTZMLMTBPJER-ZYAAONDOSA-N. The full InChI is InChI=1S/C34H45F6N9O13/c35-33(36,37)21-8-41-10-23(48-21)46-17-14-61-19(31(57)29(17)55)6-43-25(50)1-3-59-12-16(45-27(52)5-28(53)54)13-60-4-2-26(51)44-7-20-32(58)30(56)18(15-62-20)47-24-11-42-9-22(49-24)34(38,39)40/h8-11,16-20,29-32,55-58H,1-7,12-15H2,(H,43,50)(H,44,51)(H,45,52)(H,46,48)(H,47,49)(H,53,54)/t17-,18-,19+,20+,29+,30+,31-,32-/m0/s1.
What are the key properties of 3-[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]-3-oxopropanoic acid?
3-[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]-3-oxopropanoic acid has a molecular weight of 901.77 g/mol, XLogP of -2.19, 21 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-3-oxopropanoic acid is sourced from PubChem (CID 167221885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).