[3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

C46H63N9O7S — CID 169183426

About [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

[3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 169183426) has the molecular formula C46H63N9O7S and a molecular weight of 886.13 g/mol. Its IUPAC name is [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 169183426
• Molecular Formula: C46H63N9O7S
• Molecular Weight: 886.13 g/mol
• Exact Mass: 885.46
• IUPAC Name: [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1.CCn1c(-c2cccnc2COC)c(CC(C)(C)COC=O)c2cc(-c3nnc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)s3)ccc21
• InChI: InChI=1S/C39H52N8O6S.C7H11NO/c1-8-46-32-14-13-26(18-28(32)29(20-39(4,5)22-53-24-49)35(46)27-12-11-15-40-31(27)21-52-7)37-44-43-33(54-37)19-30(38(51)47-17-10-9-16-41-47)42-36(50)34(25(2)3)45(6)23-48;1-2-7(9)8-5-3-4-6-8/h11-15,18,23-25,30,34,41H,8-10,16-17,19-22H2,1-7H3,(H,42,50);2H,1,3-6H2
• InChIKey: KWVKNRIOKRPWKY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.13
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (CID 169183426) is [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CCn1c(-c2cccnc2COC)c(CC(C)(C)COC=O)c2cc(-c3nnc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)s3)ccc21.

What is the InChIKey of [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is KWVKNRIOKRPWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N8O6S.C7H11NO/c1-8-46-32-14-13-26(18-28(32)29(20-39(4,5)22-53-24-49)35(46)27-12-11-15-40-31(27)21-52-7)37-44-43-33(54-37)19-30(38(51)47-17-10-9-16-41-47)42-36(50)34(25(2)3)45(6)23-48;1-2-7(9)8-5-3-4-6-8/h11-15,18,23-25,30,34,41H,8-10,16-17,19-22H2,1-7H3,(H,42,50);2H,1,3-6H2.

What are the key properties of [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

[3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 886.13 g/mol, XLogP of 5.19, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[5-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 169183426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).