(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid

C30H38N4O7 — CID 67556967

About (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid

(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid (PubChem CID 67556967) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid
• PubChem CID: 67556967
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid
• SMILES: CCC[C@H](C(=O)N1CCN(CC(=O)OCC)CC1)[C@H](C(=O)O)C(C)C(N)N1C(=O)c2cc3ccccc3cc2C1=O
• InChI: InChI=1S/C30H38N4O7/c1-4-8-21(27(36)33-13-11-32(12-14-33)17-24(35)41-5-2)25(30(39)40)18(3)26(31)34-28(37)22-15-19-9-6-7-10-20(19)16-23(22)29(34)38/h6-7,9-10,15-16,18,21,25-26H,4-5,8,11-14,17,31H2,1-3H3,(H,39,40)/t18?,21-,25+,26?/m0/s1
• InChIKey: JTEIDWKGUNYSTB-YILYZKJOSA-N
• XLogP: 2.18
• TPSA: 150.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid?

The IUPAC name of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid (CID 67556967) is (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid.

What is the SMILES notation for (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid?

The canonical SMILES for (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid is CCC[C@H](C(=O)N1CCN(CC(=O)OCC)CC1)[C@H](C(=O)O)C(C)C(N)N1C(=O)c2cc3ccccc3cc2C1=O.

What is the InChIKey of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid?

The InChIKey is JTEIDWKGUNYSTB-YILYZKJOSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-4-8-21(27(36)33-13-11-32(12-14-33)17-24(35)41-5-2)25(30(39)40)18(3)26(31)34-28(37)22-15-19-9-6-7-10-20(19)16-23(22)29(34)38/h6-7,9-10,15-16,18,21,25-26H,4-5,8,11-14,17,31H2,1-3H3,(H,39,40)/t18?,21-,25+,26?/m0/s1.

What are the key properties of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid?

(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid has a molecular weight of 566.66 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-[4-(2-ethoxy-2-oxoethyl)piperazine-1-carbonyl]hexanoic acid is sourced from PubChem (CID 67556967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).