(2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid

C31H37F3N6O6 — CID 54674891

IUPAC(2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O
InChIInChI=1S/C31H37F3N6O6/c1-3-19(2)25(27(42)43)37-26(41)23-13-10-21-16-24(23)45-15-7-5-4-6-14-44-22-11-8-20(9-12-22)17-35-28-38-29(36-21)40-30(39-28)46-18-31(32,33)34/h8-13,16,19,25H,3-7,14-15,17-18H2,1-2H3,(H,37,41)(H,42,43)(H2,35,36,38,39,40)/t19-,25+/m1/s1
InChIKeyGXNXLTJZPDRHES-CLOONOSVSA-N
MW646.67 g/mol
LogP5.73
Rot. Bonds7

About (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid

(2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid (PubChem CID 54674891) has the molecular formula C31H37F3N6O6 and a molecular weight of 646.67 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid
PubChem CID54674891
Molecular FormulaC31H37F3N6O6
Molecular Weight646.67 g/mol
Exact Mass646.27
IUPAC Name(2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O
InChIInChI=1S/C31H37F3N6O6/c1-3-19(2)25(27(42)43)37-26(41)23-13-10-21-16-24(23)45-15-7-5-4-6-14-44-22-11-8-20(9-12-22)17-35-28-38-29(36-21)40-30(39-28)46-18-31(32,33)34/h8-13,16,19,25H,3-7,14-15,17-18H2,1-2H3,(H,37,41)(H,42,43)(H2,35,36,38,39,40)/t19-,25+/m1/s1
InChIKeyGXNXLTJZPDRHES-CLOONOSVSA-N
XLogP5.73
TPSA156.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid (CID 54674891) is (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid is CC[C@@H](C)[C@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid?
The InChIKey is GXNXLTJZPDRHES-CLOONOSVSA-N. The full InChI is InChI=1S/C31H37F3N6O6/c1-3-19(2)25(27(42)43)37-26(41)23-13-10-21-16-24(23)45-15-7-5-4-6-14-44-22-11-8-20(9-12-22)17-35-28-38-29(36-21)40-30(39-28)46-18-31(32,33)34/h8-13,16,19,25H,3-7,14-15,17-18H2,1-2H3,(H,37,41)(H,42,43)(H2,35,36,38,39,40)/t19-,25+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid?
(2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid has a molecular weight of 646.67 g/mol, XLogP of 5.73, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 54674891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).