(10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione

C29H35N7O5 — CID 131940381

IUPAC(10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)CCn3nnnc3C)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C29H35N7O5/c1-3-34-18-27(37)30-25-17-35(28(38)11-13-36-20(2)31-32-33-36)12-10-26(25)40-19-22-7-5-9-24(15-22)41-23-8-4-6-21(14-23)16-29(34)39/h4-9,14-15,25-26H,3,10-13,16-19H2,1-2H3,(H,30,37)/t25-,26-/m0/s1
InChIKeyYBZUUROFAFBJCH-UIOOFZCWSA-N
MW561.64 g/mol
LogP1.87
Rot. Bonds4

About (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione

(10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione (PubChem CID 131940381) has the molecular formula C29H35N7O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
PubChem CID131940381
Molecular FormulaC29H35N7O5
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name(10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)CCn3nnnc3C)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C29H35N7O5/c1-3-34-18-27(37)30-25-17-35(28(38)11-13-36-20(2)31-32-33-36)12-10-26(25)40-19-22-7-5-9-24(15-22)41-23-8-4-6-21(14-23)16-29(34)39/h4-9,14-15,25-26H,3,10-13,16-19H2,1-2H3,(H,30,37)/t25-,26-/m0/s1
InChIKeyYBZUUROFAFBJCH-UIOOFZCWSA-N
XLogP1.87
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione (CID 131940381) is (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione is CCN1CC(=O)N[C@H]2CN(C(=O)CCn3nnnc3C)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O.
What is the InChIKey of (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
The InChIKey is YBZUUROFAFBJCH-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H35N7O5/c1-3-34-18-27(37)30-25-17-35(28(38)11-13-36-20(2)31-32-33-36)12-10-26(25)40-19-22-7-5-9-24(15-22)41-23-8-4-6-21(14-23)16-29(34)39/h4-9,14-15,25-26H,3,10-13,16-19H2,1-2H3,(H,30,37)/t25-,26-/m0/s1.
What are the key properties of (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
(10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione has a molecular weight of 561.64 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-ethyl-13-[3-(5-methyltetrazol-1-yl)propanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione is sourced from PubChem (CID 131940381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).