(2S)-3-benzamido-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]propanoic acid

C35H36F3N7O7 — CID 54673169

IUPAC(2S)-3-benzamido-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]propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O)c1ccccc1
InChIInChI=1S/C35H36F3N7O7/c36-35(37,38)21-52-34-44-32-40-19-22-10-13-25(14-11-22)50-16-6-1-2-7-17-51-28-18-24(41-33(43-32)45-34)12-15-26(28)30(47)42-27(31(48)49)20-39-29(46)23-8-4-3-5-9-23/h3-5,8-15,18,27H,1-2,6-7,16-17,19-21H2,(H,39,46)(H,42,47)(H,48,49)(H2,40,41,43,44,45)/t27-/m0/s1
InChIKeyFLQQUZOCKXIMTF-MHZLTWQESA-N
MW723.71 g/mol
LogP5.11
Rot. Bonds8

About (2S)-3-benzamido-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]propanoic acid

(2S)-3-benzamido-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]propanoic acid (PubChem CID 54673169) has the molecular formula C35H36F3N7O7 and a molecular weight of 723.71 g/mol. Its IUPAC name is (2S)-3-benzamido-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]propanoic acid.

Molecular Properties

Compound Name(2S)-3-benzamido-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]propanoic acid
PubChem CID54673169
Molecular FormulaC35H36F3N7O7
Molecular Weight723.71 g/mol
Exact Mass723.26
IUPAC Name(2S)-3-benzamido-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]propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O)c1ccccc1
InChIInChI=1S/C35H36F3N7O7/c36-35(37,38)21-52-34-44-32-40-19-22-10-13-25(14-11-22)50-16-6-1-2-7-17-51-28-18-24(41-33(43-32)45-34)12-15-26(28)30(47)42-27(31(48)49)20-39-29(46)23-8-4-3-5-9-23/h3-5,8-15,18,27H,1-2,6-7,16-17,19-21H2,(H,39,46)(H,42,47)(H,48,49)(H2,40,41,43,44,45)/t27-/m0/s1
InChIKeyFLQQUZOCKXIMTF-MHZLTWQESA-N
XLogP5.11
TPSA185.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.71
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S)-3-benzamido-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzamido-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]propanoic acid?
The IUPAC name of (2S)-3-benzamido-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]propanoic acid (CID 54673169) is (2S)-3-benzamido-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]propanoic acid.
What is the SMILES notation for (2S)-3-benzamido-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]propanoic acid?
The canonical SMILES for (2S)-3-benzamido-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]propanoic acid is O=C(NC[C@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-3-benzamido-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]propanoic acid?
The InChIKey is FLQQUZOCKXIMTF-MHZLTWQESA-N. The full InChI is InChI=1S/C35H36F3N7O7/c36-35(37,38)21-52-34-44-32-40-19-22-10-13-25(14-11-22)50-16-6-1-2-7-17-51-28-18-24(41-33(43-32)45-34)12-15-26(28)30(47)42-27(31(48)49)20-39-29(46)23-8-4-3-5-9-23/h3-5,8-15,18,27H,1-2,6-7,16-17,19-21H2,(H,39,46)(H,42,47)(H,48,49)(H2,40,41,43,44,45)/t27-/m0/s1.
What are the key properties of (2S)-3-benzamido-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]propanoic acid?
(2S)-3-benzamido-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]propanoic acid has a molecular weight of 723.71 g/mol, XLogP of 5.11, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzamido-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]propanoic acid is sourced from PubChem (CID 54673169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).