(2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide

C22H24N6O4 — CID 57001394

About (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide

(2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide (PubChem CID 57001394) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide
• PubChem CID: 57001394
• Molecular Formula: C22H24N6O4
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.19
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide
• SMILES: N[C@@H](Cc1cn(C(=O)[C@@H]2CCC(=O)N2)cn1)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C22H24N6O4/c23-17(8-14-10-28(12-25-14)22(32)19-5-6-20(30)27-19)21(31)26-15(11-29)7-13-9-24-18-4-2-1-3-16(13)18/h1-4,9-12,15,17,19,24H,5-8,23H2,(H,26,31)(H,27,30)/t15-,17-,19-/m0/s1
• InChIKey: GSHRAUDUPRSPKJ-IEZWGBDMSA-N
• XLogP: 0.08
• TPSA: 151.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide (CID 57001394) is (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide is N[C@@H](Cc1cn(C(=O)[C@@H]2CCC(=O)N2)cn1)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide?

The InChIKey is GSHRAUDUPRSPKJ-IEZWGBDMSA-N. The full InChI is InChI=1S/C22H24N6O4/c23-17(8-14-10-28(12-25-14)22(32)19-5-6-20(30)27-19)21(31)26-15(11-29)7-13-9-24-18-4-2-1-3-16(13)18/h1-4,9-12,15,17,19,24H,5-8,23H2,(H,26,31)(H,27,30)/t15-,17-,19-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide?

(2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide has a molecular weight of 436.47 g/mol, XLogP of 0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]imidazol-4-yl]propanamide is sourced from PubChem (CID 57001394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).