(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide

C30H41N5O5 — CID 58263212

About (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide (PubChem CID 58263212) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58263212
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC(C)C)C1Cc2ccccc2C1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C30H41N5O5/c1-5-7-13-23(26(36)28(38)31-15-6-2)33-27(37)24-14-10-16-35(24)29(39)25(34-30(40)32-19(3)4)22-17-20-11-8-9-12-21(20)18-22/h5-6,8-9,11-12,19,22-25H,1-2,7,10,13-18H2,3-4H3,(H,31,38)(H,33,37)(H2,32,34,40)/t23?,24-,25-/m0/s1
• InChIKey: IWDOFGALZSMOIE-DJHGOXGWSA-N
• XLogP: 1.79
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	1.79
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'}

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide (CID 58263212) is (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide is C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC(C)C)C1Cc2ccccc2C1)C(=O)C(=O)NCC=C.

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

The InChIKey is IWDOFGALZSMOIE-DJHGOXGWSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-5-7-13-23(26(36)28(38)31-15-6-2)33-27(37)24-14-10-16-35(24)29(39)25(34-30(40)32-19(3)4)22-17-20-11-8-9-12-21(20)18-22/h5-6,8-9,11-12,19,22-25H,1-2,7,10,13-18H2,3-4H3,(H,31,38)(H,33,37)(H2,32,34,40)/t23?,24-,25-/m0/s1.

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

(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 1.79, 13 rotatable bonds, 4 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-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58263212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).