(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C29H43N5O8 — CID 54191880

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

(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54191880) has the molecular formula C29H43N5O8 and a molecular weight of 589.69 g/mol. Its IUPAC name is (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54191880
• Molecular Formula: C29H43N5O8
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.31
• IUPAC Name: (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CCC(=O)N(C)C1=O
• InChI: InChI=1S/C29H43N5O8/c1-4-5-10-32(11-6-9-30)25(36)17-34-16-20(19-14-22(40-3)27-23(15-19)41-18-42-27)26(28(37)38)21(34)7-12-33-13-8-24(35)31(2)29(33)39/h14-15,20-21,26H,4-13,16-18,30H2,1-3H3,(H,37,38)/t20-,21+,26?/m1/s1
• InChIKey: PJBLHSXGLDWZLO-CFNLWSCMSA-N
• XLogP: 1.54
• TPSA: 155.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54191880) is (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CCC(=O)N(C)C1=O.

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

The InChIKey is PJBLHSXGLDWZLO-CFNLWSCMSA-N. The full InChI is InChI=1S/C29H43N5O8/c1-4-5-10-32(11-6-9-30)25(36)17-34-16-20(19-14-22(40-3)27-23(15-19)41-18-42-27)26(28(37)38)21(34)7-12-33-13-8-24(35)31(2)29(33)39/h14-15,20-21,26H,4-13,16-18,30H2,1-3H3,(H,37,38)/t20-,21+,26?/m1/s1.

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

(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 589.69 g/mol, XLogP of 1.54, 14 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-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54191880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).