3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one

C34H44N6O3 — CID 146568425

IUPAC3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one
SMILESCCC(=O)N1Cc2cncc(c2)CN(C(=O)CC(C)C)Cc2cncc(c2)CN(C(=O)CC(C)C)Cc2cncc(c2)C1
InChIInChI=1S/C34H44N6O3/c1-6-32(41)38-18-26-9-28(14-35-12-26)20-39(33(42)7-24(2)3)22-30-11-31(17-37-16-30)23-40(34(43)8-25(4)5)21-29-10-27(19-38)13-36-15-29/h9-17,24-25H,6-8,18-23H2,1-5H3
InChIKeyAMNKWHLTVKYAPS-UHFFFAOYSA-N
MW584.77 g/mol
LogP5.27
Rot. Bonds5

About 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one

3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one (PubChem CID 146568425) has the molecular formula C34H44N6O3 and a molecular weight of 584.77 g/mol. Its IUPAC name is 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one
PubChem CID146568425
Molecular FormulaC34H44N6O3
Molecular Weight584.77 g/mol
Exact Mass584.35
IUPAC Name3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one
SMILESCCC(=O)N1Cc2cncc(c2)CN(C(=O)CC(C)C)Cc2cncc(c2)CN(C(=O)CC(C)C)Cc2cncc(c2)C1
InChIInChI=1S/C34H44N6O3/c1-6-32(41)38-18-26-9-28(14-35-12-26)20-39(33(42)7-24(2)3)22-30-11-31(17-37-16-30)23-40(34(43)8-25(4)5)21-29-10-27(19-38)13-36-15-29/h9-17,24-25H,6-8,18-23H2,1-5H3
InChIKeyAMNKWHLTVKYAPS-UHFFFAOYSA-N
XLogP5.27
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one (CID 146568425) is 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one is CCC(=O)N1Cc2cncc(c2)CN(C(=O)CC(C)C)Cc2cncc(c2)CN(C(=O)CC(C)C)Cc2cncc(c2)C1.
What is the InChIKey of 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one?
The InChIKey is AMNKWHLTVKYAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O3/c1-6-32(41)38-18-26-9-28(14-35-12-26)20-39(33(42)7-24(2)3)22-30-11-31(17-37-16-30)23-40(34(43)8-25(4)5)21-29-10-27(19-38)13-36-15-29/h9-17,24-25H,6-8,18-23H2,1-5H3.
What are the key properties of 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one?
3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one has a molecular weight of 584.77 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[11-(3-methylbutanoyl)-19-propanoyl-3,7,11,15,19,23-hexazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaen-3-yl]butan-1-one is sourced from PubChem (CID 146568425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).