(2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide

C29H55N5O8 — CID 170747971

About (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide

(2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide (PubChem CID 170747971) has the molecular formula C29H55N5O8 and a molecular weight of 601.79 g/mol. Its IUPAC name is (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide
• PubChem CID: 170747971
• Molecular Formula: C29H55N5O8
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.41
• IUPAC Name: (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide
• SMILES: CC(=O)NCCCCC(NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCNC=O)C(=O)CC(C)(C)C
• InChI: InChI=1S/C29H55N5O8/c1-23(36)32-13-8-6-9-24(26(37)21-29(2,3)4)34-28(39)25(10-5-7-12-30)33-27(38)11-15-40-17-19-42-20-18-41-16-14-31-22-35/h22,24-25H,5-21,30H2,1-4H3,(H,31,35)(H,32,36)(H,33,38)(H,34,39)/t24?,25-/m0/s1
• InChIKey: ZDMGPWWCZLQFNX-BBMPLOMVSA-N
• XLogP: 0.58
• TPSA: 187.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide?

The IUPAC name of (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide (CID 170747971) is (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide.

What is the SMILES notation for (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide?

The canonical SMILES for (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide is CC(=O)NCCCCC(NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCNC=O)C(=O)CC(C)(C)C.

What is the InChIKey of (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide?

The InChIKey is ZDMGPWWCZLQFNX-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H55N5O8/c1-23(36)32-13-8-6-9-24(26(37)21-29(2,3)4)34-28(39)25(10-5-7-12-30)33-27(38)11-15-40-17-19-42-20-18-41-16-14-31-22-35/h22,24-25H,5-21,30H2,1-4H3,(H,31,35)(H,32,36)(H,33,38)(H,34,39)/t24?,25-/m0/s1.

What are the key properties of (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide?

(2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide has a molecular weight of 601.79 g/mol, XLogP of 0.58, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide is sourced from PubChem (CID 170747971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).