2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide

C26H28ClN5O5 — CID 89039881

About 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide

2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide (PubChem CID 89039881) has the molecular formula C26H28ClN5O5 and a molecular weight of 525.99 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide
• PubChem CID: 89039881
• Molecular Formula: C26H28ClN5O5
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(Cl)c(C(=O)NCCN(C)C)c1)NC(=O)NC=O)C2
• InChI: InChI=1S/C26H28ClN5O5/c1-31(2)11-10-28-24(34)22-12-17(5-9-23(22)27)4-7-19(30-26(36)29-16-33)15-32-14-18-6-8-20(37-3)13-21(18)25(32)35/h5-6,8-9,12-13,16,19H,10-11,14-15H2,1-3H3,(H,28,34)(H2,29,30,33,36)/t19-/m1/s1
• InChIKey: ZSYGRYDIEMMTPK-LJQANCHMSA-N
• XLogP: 1.47
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide?

The IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide (CID 89039881) is 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide is COc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(Cl)c(C(=O)NCCN(C)C)c1)NC(=O)NC=O)C2.

What is the InChIKey of 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide?

The InChIKey is ZSYGRYDIEMMTPK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28ClN5O5/c1-31(2)11-10-28-24(34)22-12-17(5-9-23(22)27)4-7-19(30-26(36)29-16-33)15-32-14-18-6-8-20(37-3)13-21(18)25(32)35/h5-6,8-9,12-13,16,19H,10-11,14-15H2,1-3H3,(H,28,34)(H2,29,30,33,36)/t19-/m1/s1.

What are the key properties of 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide?

2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide has a molecular weight of 525.99 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide is sourced from PubChem (CID 89039881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).