6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C34H48N4O3S — CID 118735402

IUPAC6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCC(C)CNCc1c(C(=O)O)sc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N(C)C3CCN(C(C)C)C3)c12
InChIInChI=1S/C34H48N4O3S/c1-22(2)18-35-19-27-31-33(42-32(27)34(40)41)29(24-12-8-6-9-13-24)30(25-14-10-7-11-15-25)38(31)21-28(39)36(5)26-16-17-37(20-26)23(3)4/h7,10-11,14-15,22-24,26,35H,6,8-9,12-13,16-21H2,1-5H3,(H,40,41)
InChIKeyDBAWVRYWKTVMEZ-UHFFFAOYSA-N
MW592.85 g/mol
LogP6.80
Rot. Bonds11

About 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 118735402) has the molecular formula C34H48N4O3S and a molecular weight of 592.85 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID118735402
Molecular FormulaC34H48N4O3S
Molecular Weight592.85 g/mol
Exact Mass592.34
IUPAC Name6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCC(C)CNCc1c(C(=O)O)sc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N(C)C3CCN(C(C)C)C3)c12
InChIInChI=1S/C34H48N4O3S/c1-22(2)18-35-19-27-31-33(42-32(27)34(40)41)29(24-12-8-6-9-13-24)30(25-14-10-7-11-15-25)38(31)21-28(39)36(5)26-16-17-37(20-26)23(3)4/h7,10-11,14-15,22-24,26,35H,6,8-9,12-13,16-21H2,1-5H3,(H,40,41)
InChIKeyDBAWVRYWKTVMEZ-UHFFFAOYSA-N
XLogP6.80
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.85
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 118735402) is 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is CC(C)CNCc1c(C(=O)O)sc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N(C)C3CCN(C(C)C)C3)c12.
What is the InChIKey of 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is DBAWVRYWKTVMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O3S/c1-22(2)18-35-19-27-31-33(42-32(27)34(40)41)29(24-12-8-6-9-13-24)30(25-14-10-7-11-15-25)38(31)21-28(39)36(5)26-16-17-37(20-26)23(3)4/h7,10-11,14-15,22-24,26,35H,6,8-9,12-13,16-21H2,1-5H3,(H,40,41).
What are the key properties of 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 592.85 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 118735402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).