5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

C32H32N8O4 — CID 46906654

IUPAC5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCN(C)CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)NCCn3nc4c5c(cccc53)C(=O)c3ccccc3-4)n(C)c2)n1C
InChIInChI=1S/C32H32N8O4/c1-37(2)18-27(41)35-26-13-12-24(39(26)4)32(44)34-19-16-25(38(3)17-19)31(43)33-14-15-40-23-11-7-10-22-28(23)29(36-40)20-8-5-6-9-21(20)30(22)42/h5-13,16-17H,14-15,18H2,1-4H3,(H,33,43)(H,34,44)(H,35,41)
InChIKeyKKCZCHUDXUEVCY-UHFFFAOYSA-N
MW592.66 g/mol
LogP3.11
Rot. Bonds9

About 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 46906654) has the molecular formula C32H32N8O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
PubChem CID46906654
Molecular FormulaC32H32N8O4
Molecular Weight592.66 g/mol
Exact Mass592.25
IUPAC Name5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCN(C)CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)NCCn3nc4c5c(cccc53)C(=O)c3ccccc3-4)n(C)c2)n1C
InChIInChI=1S/C32H32N8O4/c1-37(2)18-27(41)35-26-13-12-24(39(26)4)32(44)34-19-16-25(38(3)17-19)31(43)33-14-15-40-23-11-7-10-22-28(23)29(36-40)20-8-5-6-9-21(20)30(22)42/h5-13,16-17H,14-15,18H2,1-4H3,(H,33,43)(H,34,44)(H,35,41)
InChIKeyKKCZCHUDXUEVCY-UHFFFAOYSA-N
XLogP3.11
TPSA135.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (CID 46906654) is 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is CN(C)CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)NCCn3nc4c5c(cccc53)C(=O)c3ccccc3-4)n(C)c2)n1C.
What is the InChIKey of 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
The InChIKey is KKCZCHUDXUEVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O4/c1-37(2)18-27(41)35-26-13-12-24(39(26)4)32(44)34-19-16-25(38(3)17-19)31(43)33-14-15-40-23-11-7-10-22-28(23)29(36-40)20-8-5-6-9-21(20)30(22)42/h5-13,16-17H,14-15,18H2,1-4H3,(H,33,43)(H,34,44)(H,35,41).
What are the key properties of 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 592.66 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 46906654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).