3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

C27H48N4O6 — CID 139310818

About 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 139310818) has the molecular formula C27H48N4O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 139310818
• Molecular Formula: C27H48N4O6
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.36
• IUPAC Name: 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
• SMILES: CCCC(C)(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C27H48N4O6/c1-9-10-26(6,7)13-21(32)28-14-22(33)31-20(12-18(4)5)25(36)29-15-23(34)30-19(11-17(2)3)24(35)27(8)16-37-27/h17-20H,9-16H2,1-8H3,(H,28,32)(H,29,36)(H,30,34)(H,31,33)/t19-,20-,27+/m0/s1
• InChIKey: YCDBBRLCPUIKMF-OWOAZTCBSA-N
• XLogP: 1.86
• TPSA: 146.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (CID 139310818) is 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is CCCC(C)(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

The InChIKey is YCDBBRLCPUIKMF-OWOAZTCBSA-N. The full InChI is InChI=1S/C27H48N4O6/c1-9-10-26(6,7)13-21(32)28-14-22(33)31-20(12-18(4)5)25(36)29-15-23(34)30-19(11-17(2)3)24(35)27(8)16-37-27/h17-20H,9-16H2,1-8H3,(H,28,32)(H,29,36)(H,30,34)(H,31,33)/t19-,20-,27+/m0/s1.

What are the key properties of 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?

3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 524.70 g/mol, XLogP of 1.86, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 139310818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).