(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide

C21H34N10O5 — CID 71415384

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide (PubChem CID 71415384) has the molecular formula C21H34N10O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
• PubChem CID: 71415384
• Molecular Formula: C21H34N10O5
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.27
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CO)C(N)=O
• InChI: InChI=1S/C21H34N10O5/c22-4-2-1-3-15(18(24)33)29-20(35)17(6-13-8-26-11-28-13)31-21(36)16(5-12-7-25-10-27-12)30-19(34)14(23)9-32/h7-8,10-11,14-17,32H,1-6,9,22-23H2,(H2,24,33)(H,25,27)(H,26,28)(H,29,35)(H,30,34)(H,31,36)/t14-,15-,16-,17-/m0/s1
• InChIKey: STZGSLKKURJHMM-QAETUUGQSA-N
• XLogP: -3.69
• TPSA: 260.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide (CID 71415384) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CO)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?

The InChIKey is STZGSLKKURJHMM-QAETUUGQSA-N. The full InChI is InChI=1S/C21H34N10O5/c22-4-2-1-3-15(18(24)33)29-20(35)17(6-13-8-26-11-28-13)31-21(36)16(5-12-7-25-10-27-12)30-19(34)14(23)9-32/h7-8,10-11,14-17,32H,1-6,9,22-23H2,(H2,24,33)(H,25,27)(H,26,28)(H,29,35)(H,30,34)(H,31,36)/t14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide has a molecular weight of 506.57 g/mol, XLogP of -3.69, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 71415384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).