(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C32H40N6O6 — CID 131921429

IUPAC(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCCc1nccc(CN2CC[C@@H]3NC(=O)NCCNC(=O)c4cc(OCCOC)cc(c4)Oc4cccc(c4)CO[C@H]3C2)n1
InChIInChI=1S/C32H40N6O6/c1-3-30-33-9-7-24(36-30)19-38-12-8-28-29(20-38)43-21-22-5-4-6-25(15-22)44-27-17-23(16-26(18-27)42-14-13-41-2)31(39)34-10-11-35-32(40)37-28/h4-7,9,15-18,28-29H,3,8,10-14,19-21H2,1-2H3,(H,34,39)(H2,35,37,40)/t28-,29-/m0/s1
InChIKeyOFDLQLVDMYSWIG-VMPREFPWSA-N
MW604.71 g/mol
LogP3.06
Rot. Bonds7

About (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131921429) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

Compound Name(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
PubChem CID131921429
Molecular FormulaC32H40N6O6
Molecular Weight604.71 g/mol
Exact Mass604.30
IUPAC Name(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCCc1nccc(CN2CC[C@@H]3NC(=O)NCCNC(=O)c4cc(OCCOC)cc(c4)Oc4cccc(c4)CO[C@H]3C2)n1
InChIInChI=1S/C32H40N6O6/c1-3-30-33-9-7-24(36-30)19-38-12-8-28-29(20-38)43-21-22-5-4-6-25(15-22)44-27-17-23(16-26(18-27)42-14-13-41-2)31(39)34-10-11-35-32(40)37-28/h4-7,9,15-18,28-29H,3,8,10-14,19-21H2,1-2H3,(H,34,39)(H2,35,37,40)/t28-,29-/m0/s1
InChIKeyOFDLQLVDMYSWIG-VMPREFPWSA-N
XLogP3.06
TPSA136.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The IUPAC name of (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131921429) is (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.
What is the SMILES notation for (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The canonical SMILES for (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is CCc1nccc(CN2CC[C@@H]3NC(=O)NCCNC(=O)c4cc(OCCOC)cc(c4)Oc4cccc(c4)CO[C@H]3C2)n1.
What is the InChIKey of (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The InChIKey is OFDLQLVDMYSWIG-VMPREFPWSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-3-30-33-9-7-24(36-30)19-38-12-8-28-29(20-38)43-21-22-5-4-6-25(15-22)44-27-17-23(16-26(18-27)42-14-13-41-2)31(39)34-10-11-35-32(40)37-28/h4-7,9,15-18,28-29H,3,8,10-14,19-21H2,1-2H3,(H,34,39)(H2,35,37,40)/t28-,29-/m0/s1.
What are the key properties of (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
(10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 604.71 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-12-[(2-ethylpyrimidin-4-yl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131921429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).