(2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C30H45N3O7 — CID 54311917

About (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

(2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54311917) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54311917
• Molecular Formula: C30H45N3O7
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.33
• IUPAC Name: (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCN1CCCCC1=O
• InChI: InChI=1S/C30H45N3O7/c1-4-6-12-31(13-7-5-2)27(35)19-33-18-22(21-16-24(38-3)29-25(17-21)39-20-40-29)28(30(36)37)23(33)11-15-32-14-9-8-10-26(32)34/h16-17,22-23,28H,4-15,18-20H2,1-3H3,(H,36,37)/t22-,23-,28+/m1/s1
• InChIKey: SLMOPEROXHCVAR-MRJKTFCFSA-N
• XLogP: 3.72
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54311917) is (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCN1CCCCC1=O.

What is the InChIKey of (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SLMOPEROXHCVAR-MRJKTFCFSA-N. The full InChI is InChI=1S/C30H45N3O7/c1-4-6-12-31(13-7-5-2)27(35)19-33-18-22(21-16-24(38-3)29-25(17-21)39-20-40-29)28(30(36)37)23(33)11-15-32-14-9-8-10-26(32)34/h16-17,22-23,28H,4-15,18-20H2,1-3H3,(H,36,37)/t22-,23-,28+/m1/s1.

What are the key properties of (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

(2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 559.70 g/mol, XLogP of 3.72, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54311917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).