(10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

C31H37N5O6 — CID 131928524

IUPAC(10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
SMILESCCc1cnc(N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4OC)C(=O)N(CCCO)CC(=O)N[C@H]3C2)nc1
InChIInChI=1S/C31H37N5O6/c1-3-21-16-32-31(33-17-21)36-12-10-26-25(18-36)34-29(38)19-35(11-5-13-37)30(39)23-8-9-27(40-2)28(15-23)42-24-7-4-6-22(14-24)20-41-26/h4,6-9,14-17,25-26,37H,3,5,10-13,18-20H2,1-2H3,(H,34,38)/t25-,26-/m0/s1
InChIKeyLGHMWXTYCNLRLM-UIOOFZCWSA-N
MW575.67 g/mol
LogP2.96
Rot. Bonds6

About (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

(10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (PubChem CID 131928524) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
PubChem CID131928524
Molecular FormulaC31H37N5O6
Molecular Weight575.67 g/mol
Exact Mass575.27
IUPAC Name(10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
SMILESCCc1cnc(N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4OC)C(=O)N(CCCO)CC(=O)N[C@H]3C2)nc1
InChIInChI=1S/C31H37N5O6/c1-3-21-16-32-31(33-17-21)36-12-10-26-25(18-36)34-29(38)19-35(11-5-13-37)30(39)23-8-9-27(40-2)28(15-23)42-24-7-4-6-22(14-24)20-41-26/h4,6-9,14-17,25-26,37H,3,5,10-13,18-20H2,1-2H3,(H,34,38)/t25-,26-/m0/s1
InChIKeyLGHMWXTYCNLRLM-UIOOFZCWSA-N
XLogP2.96
TPSA126.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (CID 131928524) is (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is CCc1cnc(N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4OC)C(=O)N(CCCO)CC(=O)N[C@H]3C2)nc1.
What is the InChIKey of (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
The InChIKey is LGHMWXTYCNLRLM-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-3-21-16-32-31(33-17-21)36-12-10-26-25(18-36)34-29(38)19-35(11-5-13-37)30(39)23-8-9-27(40-2)28(15-23)42-24-7-4-6-22(14-24)20-41-26/h4,6-9,14-17,25-26,37H,3,5,10-13,18-20H2,1-2H3,(H,34,38)/t25-,26-/m0/s1.
What are the key properties of (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?
(10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione has a molecular weight of 575.67 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-13-(5-ethylpyrimidin-2-yl)-19-(3-hydroxypropyl)-24-methoxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is sourced from PubChem (CID 131928524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).