(2S,4S)-1-[2-[2-aminoethyl(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

C28H41N5O8 — CID 54235235

About (2S,4S)-1-[2-[2-aminoethyl(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-[2-aminoethyl(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 54235235) has the molecular formula C28H41N5O8 and a molecular weight of 575.66 g/mol. Its IUPAC name is (2S,4S)-1-[2-[2-aminoethyl(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-[2-aminoethyl(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: 54235235
• Molecular Formula: C28H41N5O8
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.30
• IUPAC Name: (2S,4S)-1-[2-[2-aminoethyl(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(CCN)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/C28H41N5O8/c1-4-5-9-31(12-8-29)24(35)16-33-15-19(18-13-21(39-3)26-22(14-18)40-17-41-26)25(27(36)37)20(33)6-10-32-11-7-23(34)30(2)28(32)38/h13-14,19-20,25H,4-12,15-17,29H2,1-3H3,(H,36,37)/t19-,20+,25?/m1/s1
• InChIKey: QMCFRDSCTCCUAZ-DRNDDYJUSA-N
• XLogP: 1.15
• TPSA: 155.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[2-aminoethyl(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-[2-aminoethyl(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 54235235) is (2S,4S)-1-[2-[2-aminoethyl(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-[2-aminoethyl(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-[2-aminoethyl(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(CCN)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-[2-aminoethyl(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 QMCFRDSCTCCUAZ-DRNDDYJUSA-N. The full InChI is InChI=1S/C28H41N5O8/c1-4-5-9-31(12-8-29)24(35)16-33-15-19(18-13-21(39-3)26-22(14-18)40-17-41-26)25(27(36)37)20(33)6-10-32-11-7-23(34)30(2)28(32)38/h13-14,19-20,25H,4-12,15-17,29H2,1-3H3,(H,36,37)/t19-,20+,25?/m1/s1.

What are the key properties of (2S,4S)-1-[2-[2-aminoethyl(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-[2-aminoethyl(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 575.66 g/mol, XLogP of 1.15, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[2-aminoethyl(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 54235235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).