(10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

C33H39N5O6 — CID 131896169

IUPAC(10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cccc(c3)CCC(=O)N(C)CC(=O)N[C@H]2C1
InChIInChI=1S/C33H39N5O6/c1-21-27(22(2)35-33(42)34-21)11-13-32(41)38-15-14-29-28(18-38)36-30(39)19-37(3)31(40)12-10-23-6-4-8-25(16-23)44-26-9-5-7-24(17-26)20-43-29/h4-9,16-17,28-29H,10-15,18-20H2,1-3H3,(H,36,39)(H,34,35,42)/t28-,29+/m0/s1
InChIKeyYDNPZYLTQGWSKU-URLMMPGGSA-N
MW601.70 g/mol
LogP2.82
Rot. Bonds3

About (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

(10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (PubChem CID 131896169) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

Molecular Properties

Compound Name(10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
PubChem CID131896169
Molecular FormulaC33H39N5O6
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Name(10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cccc(c3)CCC(=O)N(C)CC(=O)N[C@H]2C1
InChIInChI=1S/C33H39N5O6/c1-21-27(22(2)35-33(42)34-21)11-13-32(41)38-15-14-29-28(18-38)36-30(39)19-37(3)31(40)12-10-23-6-4-8-25(16-23)44-26-9-5-7-24(17-26)20-43-29/h4-9,16-17,28-29H,10-15,18-20H2,1-3H3,(H,36,39)(H,34,35,42)/t28-,29+/m0/s1
InChIKeyYDNPZYLTQGWSKU-URLMMPGGSA-N
XLogP2.82
TPSA133.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione with MolForge

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Related Compounds

(10R,15S)-19-methyl-13-(3-pyridin-3-ylpropanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131939821
(10R,15S)-13-(3-ethoxypropanoyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131922232
(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131904125
(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131910050
(10R,15S)-13-(1,5-dimethylpyrazole-3-carbonyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131944304
N,N-dimethyl-4-[(10R,15S)-19-methyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-13-carbonyl]piperidine-1-carboxamide
CID 131945088
(10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131892772
2,3-dimethyl-5-[(10R,15S)-19-methyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-13-carbonyl]benzenesulfonamide
CID 131914333
(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131948588
(10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131894992
(10S,15S)-13-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131933069
(10R,15S)-19-methyl-13-[5-(piperidine-1-carbonyl)-2-pyridinyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131896760

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The IUPAC name of (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (CID 131896169) is (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.
What is the SMILES notation for (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The canonical SMILES for (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cccc(c3)CCC(=O)N(C)CC(=O)N[C@H]2C1.
What is the InChIKey of (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The InChIKey is YDNPZYLTQGWSKU-URLMMPGGSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-21-27(22(2)35-33(42)34-21)11-13-32(41)38-15-14-29-28(18-38)36-30(39)19-37(3)31(40)12-10-23-6-4-8-25(16-23)44-26-9-5-7-24(17-26)20-43-29/h4-9,16-17,28-29H,10-15,18-20H2,1-3H3,(H,36,39)(H,34,35,42)/t28-,29+/m0/s1.
What are the key properties of (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
(10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione has a molecular weight of 601.70 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is sourced from PubChem (CID 131896169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).