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

C30H42N4O5 — CID 58263020

About (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)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-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 58263020) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)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-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58263020
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)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)C(C)(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C30H42N4O5/c1-6-11-22(25(35)27(37)31-15-7-2)32-26(36)23-14-10-16-34(23)28(38)24(33-29(39)30(3,4)5)21-17-19-12-8-9-13-20(19)18-21/h7-9,12-13,21-24H,2,6,10-11,14-18H2,1,3-5H3,(H,31,37)(H,32,36)(H,33,39)/t22?,23-,24-/m0/s1
• InChIKey: AFXWYBBSFBCMQF-VYCPFJESSA-N
• XLogP: 2.08
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	2.08
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-(2,2-dimethylpropanoylamino)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-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 58263020) is (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)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-(2,2-dimethylpropanoylamino)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-(2,2-dimethylpropanoylamino)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)C(C)(C)C)C1Cc2ccccc2C1.

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

The InChIKey is AFXWYBBSFBCMQF-VYCPFJESSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-6-11-22(25(35)27(37)31-15-7-2)32-26(36)23-14-10-16-34(23)28(38)24(33-29(39)30(3,4)5)21-17-19-12-8-9-13-20(19)18-21/h7-9,12-13,21-24H,2,6,10-11,14-18H2,1,3-5H3,(H,31,37)(H,32,36)(H,33,39)/t22?,23-,24-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)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-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 538.69 g/mol, XLogP of 2.08, 11 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-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58263020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).