(2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C33H43N7O8 — CID 67474275

About (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67474275) has the molecular formula C33H43N7O8 and a molecular weight of 665.75 g/mol. Its IUPAC name is (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 67474275
• Molecular Formula: C33H43N7O8
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.32
• IUPAC Name: (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CCOc1nc2nc(n1)Nc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)c(c1)OCCCCCCOc1ccc(cc1)CN2
• InChI: InChI=1S/C33H43N7O8/c1-5-45-31-39-29-34-19-21-10-13-23(14-11-21)46-16-8-6-7-9-17-47-26-18-22(36-30(38-29)40-31)12-15-24(26)27(41)37-25(28(42)43)20-35-32(44)48-33(2,3)4/h10-15,18,25H,5-9,16-17,19-20H2,1-4H3,(H,35,44)(H,37,41)(H,42,43)(H2,34,36,38,39,40)/t25-/m0/s1
• InChIKey: UBLDIKSWEWFKOM-VWLOTQADSA-N
• XLogP: 4.67
• TPSA: 195.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67474275) is (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOc1nc2nc(n1)Nc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)c(c1)OCCCCCCOc1ccc(cc1)CN2.

What is the InChIKey of (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is UBLDIKSWEWFKOM-VWLOTQADSA-N. The full InChI is InChI=1S/C33H43N7O8/c1-5-45-31-39-29-34-19-21-10-13-23(14-11-21)46-16-8-6-7-9-17-47-26-18-22(36-30(38-29)40-31)12-15-24(26)27(41)37-25(28(42)43)20-35-32(44)48-33(2,3)4/h10-15,18,25H,5-9,16-17,19-20H2,1-4H3,(H,35,44)(H,37,41)(H,42,43)(H2,34,36,38,39,40)/t25-/m0/s1.

What are the key properties of (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 665.75 g/mol, XLogP of 4.67, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-ethoxy-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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67474275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).