(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C33H40N4O5 — CID 58262648

About (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 58262648) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58262648
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cc1ccccc1)C1Cc2ccccc2C1
• InChI: InChI=1S/C33H40N4O5/c1-3-11-26(30(39)32(41)34-17-4-2)35-31(40)27-16-10-18-37(27)33(42)29(25-20-23-14-8-9-15-24(23)21-25)36-28(38)19-22-12-6-5-7-13-22/h4-9,12-15,25-27,29H,2-3,10-11,16-21H2,1H3,(H,34,41)(H,35,40)(H,36,38)/t26?,27-,29-/m0/s1
• InChIKey: KQLBZDPJSOINRO-NAUKPKSFSA-N
• XLogP: 2.28
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 58262648) is (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cc1ccccc1)C1Cc2ccccc2C1.

What is the InChIKey of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is KQLBZDPJSOINRO-NAUKPKSFSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-3-11-26(30(39)32(41)34-17-4-2)35-31(40)27-16-10-18-37(27)33(42)29(25-20-23-14-8-9-15-24(23)21-25)36-28(38)19-22-12-6-5-7-13-22/h4-9,12-15,25-27,29H,2-3,10-11,16-21H2,1H3,(H,34,41)(H,35,40)(H,36,38)/t26?,27-,29-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 2.28, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58262648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).