(10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C32H39N5O5 — CID 131896772

IUPAC(10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCOc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3ccnc(C(C)C)n3)CC[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C32H39N5O5/c1-21(2)31-33-12-9-24(35-31)18-37-13-10-29-28(19-37)36-30(38)8-5-11-34-32(39)23-15-26(40-3)17-27(16-23)42-25-7-4-6-22(14-25)20-41-29/h4,6-7,9,12,14-17,21,28-29H,5,8,10-11,13,18-20H2,1-3H3,(H,34,39)(H,36,38)/t28-,29-/m0/s1
InChIKeySANKNICXNBHFHD-VMPREFPWSA-N
MW573.69 g/mol
LogP4.20
Rot. Bonds4

About (10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131896772) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is (10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[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)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
PubChem CID131896772
Molecular FormulaC32H39N5O5
Molecular Weight573.69 g/mol
Exact Mass573.30
IUPAC Name(10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCOc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3ccnc(C(C)C)n3)CC[C@@H]1OCc1cccc(c1)O2
InChIInChI=1S/C32H39N5O5/c1-21(2)31-33-12-9-24(35-31)18-37-13-10-29-28(19-37)36-30(38)8-5-11-34-32(39)23-15-26(40-3)17-27(16-23)42-25-7-4-6-22(14-25)20-41-29/h4,6-7,9,12,14-17,21,28-29H,5,8,10-11,13,18-20H2,1-3H3,(H,34,39)(H,36,38)/t28-,29-/m0/s1
InChIKeySANKNICXNBHFHD-VMPREFPWSA-N
XLogP4.20
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[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)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[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)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131896772) is (10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[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)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[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)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3ccnc(C(C)C)n3)CC[C@@H]1OCc1cccc(c1)O2.
What is the InChIKey of (10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The InChIKey is SANKNICXNBHFHD-VMPREFPWSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-21(2)31-33-12-9-24(35-31)18-37-13-10-29-28(19-37)36-30(38)8-5-11-34-32(39)23-15-26(40-3)17-27(16-23)42-25-7-4-6-22(14-25)20-41-29/h4,6-7,9,12,14-17,21,28-29H,5,8,10-11,13,18-20H2,1-3H3,(H,34,39)(H,36,38)/t28-,29-/m0/s1.
What are the key properties of (10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
(10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[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 573.69 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[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 131896772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).