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

C30H38N4O7 — CID 54397575

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

(2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54397575) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54397575
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CCCC1=O)c1cccnc1
• InChI: InChI=1S/C30H38N4O7/c1-3-4-12-34(21-7-5-10-31-16-21)27(36)18-33-17-22(20-14-24(39-2)29-25(15-20)40-19-41-29)28(30(37)38)23(33)9-13-32-11-6-8-26(32)35/h5,7,10,14-16,22-23,28H,3-4,6,8-9,11-13,17-19H2,1-2H3,(H,37,38)/t22-,23+,28?/m1/s1
• InChIKey: VLCGZVHVVIXGRY-UNFSCDGZSA-N
• XLogP: 3.13
• TPSA: 121.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54397575) is (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CCCC1=O)c1cccnc1.

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

The InChIKey is VLCGZVHVVIXGRY-UNFSCDGZSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-3-4-12-34(21-7-5-10-31-16-21)27(36)18-33-17-22(20-14-24(39-2)29-25(15-20)40-19-41-29)28(30(37)38)23(33)9-13-32-11-6-8-26(32)35/h5,7,10,14-16,22-23,28H,3-4,6,8-9,11-13,17-19H2,1-2H3,(H,37,38)/t22-,23+,28?/m1/s1.

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

(2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 566.66 g/mol, XLogP of 3.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54397575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).