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

C28H43N3O8 — CID 54181762

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

(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 54181762) has the molecular formula C28H43N3O8 and a molecular weight of 549.67 g/mol. Its IUPAC name is (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54181762
• Molecular Formula: C28H43N3O8
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.31
• IUPAC Name: (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN(CC)C(C)=O
• InChI: InChI=1S/C28H43N3O8/c1-5-7-10-30(11-8-13-32)25(34)17-31-16-21(20-14-23(37-4)27-24(15-20)38-18-39-27)26(28(35)36)22(31)9-12-29(6-2)19(3)33/h14-15,21-22,26,32H,5-13,16-18H2,1-4H3,(H,35,36)/t21-,22+,26?/m1/s1
• InChIKey: PCHPSLDVHQRDQN-SGNGHUOJSA-N
• XLogP: 2.16
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 54181762) is (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

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

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

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

The InChIKey is PCHPSLDVHQRDQN-SGNGHUOJSA-N. The full InChI is InChI=1S/C28H43N3O8/c1-5-7-10-30(11-8-13-32)25(34)17-31-16-21(20-14-23(37-4)27-24(15-20)38-18-39-27)26(28(35)36)22(31)9-12-29(6-2)19(3)33/h14-15,21-22,26,32H,5-13,16-18H2,1-4H3,(H,35,36)/t21-,22+,26?/m1/s1.

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

(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 549.67 g/mol, XLogP of 2.16, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54181762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).