(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid

C35H43N3O8 — CID 54027799

About (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54027799) has the molecular formula C35H43N3O8 and a molecular weight of 633.74 g/mol. Its IUPAC name is (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54027799
• Molecular Formula: C35H43N3O8
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.31
• IUPAC Name: (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCOc1ccccc1OC)c1cccc(CN)c1
• InChI: InChI=1S/C35H43N3O8/c1-4-5-14-38(25-10-8-9-23(16-25)19-36)32(39)21-37-20-26(24-17-30(43-3)34-31(18-24)45-22-46-34)33(35(40)41)27(37)13-15-44-29-12-7-6-11-28(29)42-2/h6-12,16-18,26-27,33H,4-5,13-15,19-22,36H2,1-3H3,(H,40,41)/t26-,27+,33?/m1/s1
• InChIKey: LDLKZBSSCDFEOZ-ZENVFQASSA-N
• XLogP: 4.66
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 54027799) is (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCOc1ccccc1OC)c1cccc(CN)c1.

What is the InChIKey of (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LDLKZBSSCDFEOZ-ZENVFQASSA-N. The full InChI is InChI=1S/C35H43N3O8/c1-4-5-14-38(25-10-8-9-23(16-25)19-36)32(39)21-37-20-26(24-17-30(43-3)34-31(18-24)45-22-46-34)33(35(40)41)27(37)13-15-44-29-12-7-6-11-28(29)42-2/h6-12,16-18,26-27,33H,4-5,13-15,19-22,36H2,1-3H3,(H,40,41)/t26-,27+,33?/m1/s1.

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

(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 633.74 g/mol, XLogP of 4.66, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54027799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).