(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C29H45N3O6 — CID 58848122

About (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 58848122) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848122
• Molecular Formula: C29H45N3O6
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.33
• IUPAC Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: C/C=C/C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCN
• InChI: InChI=1S/C29H45N3O6/c1-6-8-12-31(13-9-11-30)25(33)18-32-17-21(20-14-23(36-5)27-24(15-20)37-19-38-27)26(28(34)35)22(32)16-29(3,4)10-7-2/h7,10,14-15,21-22,26H,6,8-9,11-13,16-19,30H2,1-5H3,(H,34,35)/b10-7+/t21-,22+,26-/m1/s1
• InChIKey: RGWKPOVKDKPWHA-VQOAHNSOSA-N
• XLogP: 3.86
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 58848122) is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is C/C=C/C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCN.

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

The InChIKey is RGWKPOVKDKPWHA-VQOAHNSOSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-6-8-12-31(13-9-11-30)25(33)18-32-17-21(20-14-23(36-5)27-24(15-20)37-19-38-27)26(28(34)35)22(32)16-29(3,4)10-7-2/h7,10,14-15,21-22,26H,6,8-9,11-13,16-19,30H2,1-5H3,(H,34,35)/b10-7+/t21-,22+,26-/m1/s1.

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

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 531.69 g/mol, XLogP of 3.86, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).