6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide

C54H104N16O12 — CID 158594043

About 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide

6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide (PubChem CID 158594043) has the molecular formula C54H104N16O12 and a molecular weight of 1169.53 g/mol. Its IUPAC name is 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide.

Molecular Properties

• Compound Name: 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide
• PubChem CID: 158594043
• Molecular Formula: C54H104N16O12
• Molecular Weight: 1169.53 g/mol
• Exact Mass: 1168.80
• IUPAC Name: 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide
• SMILES: CC(=O)NCCC(=O)N(CC(=O)NCCCCC(NC(C)C)C(N)=O)CC(=O)NCCCCC(NC(C)C)C(N)=O.CC(=O)NCCC(=O)N(CC(=O)NCCCCC(NC(C)C)C(N)=O)CC(=O)NCCCCC(NC(C)C)C(N)=O
• InChI: InChI=1S/2C27H52N8O6/c2*1-18(2)33-21(26(28)40)10-6-8-13-31-23(37)16-35(25(39)12-15-30-20(5)36)17-24(38)32-14-9-7-11-22(27(29)41)34-19(3)4/h2*18-19,21-22,33-34H,6-17H2,1-5H3,(H2,28,40)(H2,29,41)(H,30,36)(H,31,37)(H,32,38)
• InChIKey: HUUJSRMOBMFMGD-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 435.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 46
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.53
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide?

The IUPAC name of 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide (CID 158594043) is 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide.

What is the SMILES notation for 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide?

The canonical SMILES for 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide is CC(=O)NCCC(=O)N(CC(=O)NCCCCC(NC(C)C)C(N)=O)CC(=O)NCCCCC(NC(C)C)C(N)=O.CC(=O)NCCC(=O)N(CC(=O)NCCCCC(NC(C)C)C(N)=O)CC(=O)NCCCCC(NC(C)C)C(N)=O.

What is the InChIKey of 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide?

The InChIKey is HUUJSRMOBMFMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H52N8O6/c2*1-18(2)33-21(26(28)40)10-6-8-13-31-23(37)16-35(25(39)12-15-30-20(5)36)17-24(38)32-14-9-7-11-22(27(29)41)34-19(3)4/h2*18-19,21-22,33-34H,6-17H2,1-5H3,(H2,28,40)(H2,29,41)(H,30,36)(H,31,37)(H,32,38).

What are the key properties of 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide?

6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide has a molecular weight of 1169.53 g/mol, XLogP of -2.76, 46 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide is sourced from PubChem (CID 158594043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).