(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid

About (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 54087171) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID	54087171
Molecular Formula	C31H44N4O5
Molecular Weight	552.72 g/mol
Exact Mass	552.33
IUPAC Name	(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
SMILES	CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCc1ccccn1
InChI	InChI=1S/C31H44N4O5/c1-4-5-17-34(18-9-8-16-33(2)3)29(36)21-35-20-25(23-11-14-27-28(19-23)40-22-39-27)30(31(37)38)26(35)13-12-24-10-6-7-15-32-24/h6-7,10-11,14-15,19,25-26,30H,4-5,8-9,12-13,16-18,20-22H2,1-3H3,(H,37,38)/t25-,26-,30+/m1/s1
InChIKey	MRHFZJZBKNPGEM-MQNCWCGJSA-N
XLogP	3.88
TPSA	95.44 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 54087171) is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCc1ccccn1.

What is the InChIKey of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is MRHFZJZBKNPGEM-MQNCWCGJSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-4-5-17-34(18-9-8-16-33(2)3)29(36)21-35-20-25(23-11-14-27-28(19-23)40-22-39-27)30(31(37)38)26(35)13-12-24-10-6-7-15-32-24/h6-7,10-11,14-15,19,25-26,30H,4-5,8-9,12-13,16-18,20-22H2,1-3H3,(H,37,38)/t25-,26-,30+/m1/s1.

What are the key properties of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 552.72 g/mol, XLogP of 3.88, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54087171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).