(2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C30H45N3O8 — CID 57093392

About (2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 57093392) has the molecular formula C30H45N3O8 and a molecular weight of 575.70 g/mol. Its IUPAC name is (2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 57093392
• Molecular Formula: C30H45N3O8
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.32
• IUPAC Name: (2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCC1OC=CO1
• InChI: InChI=1S/C30H45N3O8/c1-5-6-12-32(13-8-7-11-31(2)3)26(34)19-33-18-22(21-16-24(37-4)29-25(17-21)40-20-41-29)28(30(35)36)23(33)9-10-27-38-14-15-39-27/h14-17,22-23,27-28H,5-13,18-20H2,1-4H3,(H,35,36)/t22-,23-,28+/m1/s1
• InChIKey: XRWNTBMODFGUIA-MRJKTFCFSA-N
• XLogP: 3.49
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 57093392) is (2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCC1OC=CO1.

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

The InChIKey is XRWNTBMODFGUIA-MRJKTFCFSA-N. The full InChI is InChI=1S/C30H45N3O8/c1-5-6-12-32(13-8-7-11-31(2)3)26(34)19-33-18-22(21-16-24(37-4)29-25(17-21)40-20-41-29)28(30(35)36)23(33)9-10-27-38-14-15-39-27/h14-17,22-23,27-28H,5-13,18-20H2,1-4H3,(H,35,36)/t22-,23-,28+/m1/s1.

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

(2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 575.70 g/mol, XLogP of 3.49, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-dioxol-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57093392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).