3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C27H28BrN5O6 — CID 20738077

About 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 20738077) has the molecular formula C27H28BrN5O6 and a molecular weight of 598.45 g/mol. Its IUPAC name is 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 20738077
• Molecular Formula: C27H28BrN5O6
• Molecular Weight: 598.45 g/mol
• Exact Mass: 597.12
• IUPAC Name: 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: COc1nc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cc2N)ccc1NC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C27H28BrN5O6/c1-38-25-22(32-27(37)31-21-7-3-2-6-19(21)28)10-9-17(30-25)14-24(34)33-12-4-5-18(33)15-39-23-11-8-16(26(35)36)13-20(23)29/h2-3,6-11,13,18H,4-5,12,14-15,29H2,1H3,(H,35,36)(H2,31,32,37)
• InChIKey: YQXNZLRZZSKQML-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 156.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The IUPAC name of 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 20738077) is 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

What is the SMILES notation for 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The canonical SMILES for 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is COc1nc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cc2N)ccc1NC(=O)Nc1ccccc1Br.

What is the InChIKey of 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The InChIKey is YQXNZLRZZSKQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O6/c1-38-25-22(32-27(37)31-21-7-3-2-6-19(21)28)10-9-17(30-25)14-24(34)33-12-4-5-18(33)15-39-23-11-8-16(26(35)36)13-20(23)29/h2-3,6-11,13,18H,4-5,12,14-15,29H2,1H3,(H,35,36)(H2,31,32,37).

What are the key properties of 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 598.45 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 20738077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).