(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide

C22H44N8O7 — CID 11237920

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide (PubChem CID 11237920) has the molecular formula C22H44N8O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide
• PubChem CID: 11237920
• Molecular Formula: C22H44N8O7
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.33
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide
• SMILES: CONC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C22H44N8O7/c1-12(2)9-14(24)20(34)27-13(3)19(33)29-16(10-26-37-4)21(35)30-17(11-31)22(36)28-15(18(25)32)7-5-6-8-23/h12-17,26,31H,5-11,23-24H2,1-4H3,(H2,25,32)(H,27,34)(H,28,36)(H,29,33)(H,30,35)/t13-,14-,15-,16-,17-/m0/s1
• InChIKey: PNLJEZMAZAHWAE-WOYTXXSLSA-N
• XLogP: -3.92
• TPSA: 253.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide (CID 11237920) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide is CONC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide?

The InChIKey is PNLJEZMAZAHWAE-WOYTXXSLSA-N. The full InChI is InChI=1S/C22H44N8O7/c1-12(2)9-14(24)20(34)27-13(3)19(33)29-16(10-26-37-4)21(35)30-17(11-31)22(36)28-15(18(25)32)7-5-6-8-23/h12-17,26,31H,5-11,23-24H2,1-4H3,(H2,25,32)(H,27,34)(H,28,36)(H,29,33)(H,30,35)/t13-,14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide has a molecular weight of 532.64 g/mol, XLogP of -3.92, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(methoxyamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanamide is sourced from PubChem (CID 11237920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).