(2R)-3-amino-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

C28H32F3N7O6 — CID 54673000

IUPAC(2R)-3-amino-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
SMILESNC[C@@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O
InChIInChI=1S/C28H32F3N7O6/c29-28(30,31)16-44-27-37-25-33-15-17-5-8-19(9-6-17)42-11-3-1-2-4-12-43-22-13-18(34-26(36-25)38-27)7-10-20(22)23(39)35-21(14-32)24(40)41/h5-10,13,21H,1-4,11-12,14-16,32H2,(H,35,39)(H,40,41)(H2,33,34,36,37,38)/t21-/m1/s1
InChIKeyBURNBZLKWVQTSC-OAQYLSRUSA-N
MW619.60 g/mol
LogP3.64
Rot. Bonds6

About (2R)-3-amino-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

(2R)-3-amino-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 54673000) has the molecular formula C28H32F3N7O6 and a molecular weight of 619.60 g/mol. Its IUPAC name is (2R)-3-amino-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(2R)-3-amino-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 CID54673000
Molecular FormulaC28H32F3N7O6
Molecular Weight619.60 g/mol
Exact Mass619.24
IUPAC Name(2R)-3-amino-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
SMILESNC[C@@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O
InChIInChI=1S/C28H32F3N7O6/c29-28(30,31)16-44-27-37-25-33-15-17-5-8-19(9-6-17)42-11-3-1-2-4-12-43-22-13-18(34-26(36-25)38-27)7-10-20(22)23(39)35-21(14-32)24(40)41/h5-10,13,21H,1-4,11-12,14-16,32H2,(H,35,39)(H,40,41)(H2,33,34,36,37,38)/t21-/m1/s1
InChIKeyBURNBZLKWVQTSC-OAQYLSRUSA-N
XLogP3.64
TPSA182.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R)-3-amino-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 (2R)-3-amino-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 (2R)-3-amino-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 54673000) is (2R)-3-amino-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 (2R)-3-amino-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 (2R)-3-amino-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 NC[C@@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O.
What is the InChIKey of (2R)-3-amino-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 BURNBZLKWVQTSC-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32F3N7O6/c29-28(30,31)16-44-27-37-25-33-15-17-5-8-19(9-6-17)42-11-3-1-2-4-12-43-22-13-18(34-26(36-25)38-27)7-10-20(22)23(39)35-21(14-32)24(40)41/h5-10,13,21H,1-4,11-12,14-16,32H2,(H,35,39)(H,40,41)(H2,33,34,36,37,38)/t21-/m1/s1.
What are the key properties of (2R)-3-amino-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?
(2R)-3-amino-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 619.60 g/mol, XLogP of 3.64, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-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 54673000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).