1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide

C28H35N5O5 — CID 143105419

About 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide

1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143105419) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143105419
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide
• SMILES: C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1Cc2ccccc2C1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C28H35N5O5/c1-4-6-12-21(24(34)26(36)30-14-5-2)31-25(35)22-13-9-15-33(22)27(37)23(32-28(38)29-3)20-16-18-10-7-8-11-19(18)17-20/h1,5,7-8,10-11,20-23H,2,6,9,12-17H2,3H3,(H,30,36)(H,31,35)(H2,29,32,38)
• InChIKey: QWZXNYPWTPRNDA-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide (CID 143105419) is 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide is C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1Cc2ccccc2C1)C(=O)C(=O)NCC=C.

What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is QWZXNYPWTPRNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-4-6-12-21(24(34)26(36)30-14-5-2)31-25(35)22-13-9-15-33(22)27(37)23(32-28(38)29-3)20-16-18-10-7-8-11-19(18)17-20/h1,5,7-8,10-11,20-23H,2,6,9,12-17H2,3H3,(H,30,36)(H,31,35)(H2,29,32,38).

What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide?

1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 0.46, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143105419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).