(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide

C16H21N7O4 — CID 171343212

About (2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide

(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide (PubChem CID 171343212) has the molecular formula C16H21N7O4 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide
• PubChem CID: 171343212
• Molecular Formula: C16H21N7O4
• Molecular Weight: 375.39 g/mol
• Exact Mass: 375.17
• IUPAC Name: (2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide
• SMILES: CC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C=O)Cc1cnc[nH]1
• InChI: InChI=1S/C16H21N7O4/c1-10(25)19-6-15(26)23-14(3-12-5-18-9-21-12)16(27)22-13(7-24)2-11-4-17-8-20-11/h4-5,7-9,13-14H,2-3,6H2,1H3,(H,17,20)(H,18,21)(H,19,25)(H,22,27)(H,23,26)/t13-,14-/m0/s1
• InChIKey: CZPDADPGYAWXSH-KBPBESRZSA-N
• XLogP: -1.78
• TPSA: 161.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.39
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide (CID 171343212) is (2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide.

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

The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide is CC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C=O)Cc1cnc[nH]1.

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

The InChIKey is CZPDADPGYAWXSH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21N7O4/c1-10(25)19-6-15(26)23-14(3-12-5-18-9-21-12)16(27)22-13(7-24)2-11-4-17-8-20-11/h4-5,7-9,13-14H,2-3,6H2,1H3,(H,17,20)(H,18,21)(H,19,25)(H,22,27)(H,23,26)/t13-,14-/m0/s1.

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

(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide has a molecular weight of 375.39 g/mol, XLogP of -1.78, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide is sourced from PubChem (CID 171343212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).