2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid

C30H37N5O7 — CID 45273053

IUPAC2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid
SMILESCCCCCN1C(=O)C(=O)N(C(=O)NC(C)C)[C@H](Cc2ccc(Nc3ccccc3C(=O)O)c(CCC(N)=O)c2)C1=O
InChIInChI=1S/C30H37N5O7/c1-4-5-8-15-34-26(37)24(35(28(39)27(34)38)30(42)32-18(2)3)17-19-11-13-22(20(16-19)12-14-25(31)36)33-23-10-7-6-9-21(23)29(40)41/h6-7,9-11,13,16,18,24,33H,4-5,8,12,14-15,17H2,1-3H3,(H2,31,36)(H,32,42)(H,40,41)/t24-/m1/s1
InChIKeyMLHCUNNSLAGUAI-XMMPIXPASA-N
MW579.65 g/mol
LogP2.96
Rot. Bonds13

About 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid

2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid (PubChem CID 45273053) has the molecular formula C30H37N5O7 and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid
PubChem CID45273053
Molecular FormulaC30H37N5O7
Molecular Weight579.65 g/mol
Exact Mass579.27
IUPAC Name2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid
SMILESCCCCCN1C(=O)C(=O)N(C(=O)NC(C)C)[C@H](Cc2ccc(Nc3ccccc3C(=O)O)c(CCC(N)=O)c2)C1=O
InChIInChI=1S/C30H37N5O7/c1-4-5-8-15-34-26(37)24(35(28(39)27(34)38)30(42)32-18(2)3)17-19-11-13-22(20(16-19)12-14-25(31)36)33-23-10-7-6-9-21(23)29(40)41/h6-7,9-11,13,16,18,24,33H,4-5,8,12,14-15,17H2,1-3H3,(H2,31,36)(H,32,42)(H,40,41)/t24-/m1/s1
InChIKeyMLHCUNNSLAGUAI-XMMPIXPASA-N
XLogP2.96
TPSA179.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid?
The IUPAC name of 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid (CID 45273053) is 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid is CCCCCN1C(=O)C(=O)N(C(=O)NC(C)C)[C@H](Cc2ccc(Nc3ccccc3C(=O)O)c(CCC(N)=O)c2)C1=O.
What is the InChIKey of 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid?
The InChIKey is MLHCUNNSLAGUAI-XMMPIXPASA-N. The full InChI is InChI=1S/C30H37N5O7/c1-4-5-8-15-34-26(37)24(35(28(39)27(34)38)30(42)32-18(2)3)17-19-11-13-22(20(16-19)12-14-25(31)36)33-23-10-7-6-9-21(23)29(40)41/h6-7,9-11,13,16,18,24,33H,4-5,8,12,14-15,17H2,1-3H3,(H2,31,36)(H,32,42)(H,40,41)/t24-/m1/s1.
What are the key properties of 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid?
2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid has a molecular weight of 579.65 g/mol, XLogP of 2.96, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid is sourced from PubChem (CID 45273053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).