(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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

C33H40F3N7O8 — CID 54673167

About (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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 54673167) has the molecular formula C33H40F3N7O8 and a molecular weight of 719.72 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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: 54673167
• Molecular Formula: C33H40F3N7O8
• Molecular Weight: 719.72 g/mol
• Exact Mass: 719.29
• IUPAC Name: (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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
• SMILES: CC(C)(C)OC(=O)NC[C@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O
• InChI: InChI=1S/C33H40F3N7O8/c1-32(2,3)51-31(47)38-18-24(27(45)46)40-26(44)23-13-10-21-16-25(23)49-15-7-5-4-6-14-48-22-11-8-20(9-12-22)17-37-28-41-29(39-21)43-30(42-28)50-19-33(34,35)36/h8-13,16,24H,4-7,14-15,17-19H2,1-3H3,(H,38,47)(H,40,44)(H,45,46)(H2,37,39,41,42,43)/t24-/m0/s1
• InChIKey: VKZJYQIPBVXGNZ-DEOSSOPVSA-N
• XLogP: 5.21
• TPSA: 195.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.72
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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 54673167) is (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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 CC(C)(C)OC(=O)NC[C@H](NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C(=O)O.

What is the InChIKey of (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 VKZJYQIPBVXGNZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H40F3N7O8/c1-32(2,3)51-31(47)38-18-24(27(45)46)40-26(44)23-13-10-21-16-25(23)49-15-7-5-4-6-14-48-22-11-8-20(9-12-22)17-37-28-41-29(39-21)43-30(42-28)50-19-33(34,35)36/h8-13,16,24H,4-7,14-15,17-19H2,1-3H3,(H,38,47)(H,40,44)(H,45,46)(H2,37,39,41,42,43)/t24-/m0/s1.

What are the key properties of (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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 719.72 g/mol, XLogP of 5.21, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 54673167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).