[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate

C26H48N4O6 — CID 129102073

About [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate

[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate (PubChem CID 129102073) has the molecular formula C26H48N4O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate.

Molecular Properties

• Compound Name: [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate
• PubChem CID: 129102073
• Molecular Formula: C26H48N4O6
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.36
• IUPAC Name: [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate
• SMILES: CCC(CC)C(=O)OC(C)(C)CCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C
• InChI: InChI=1S/C26H48N4O6/c1-8-19(9-2)24(34)36-26(6,7)15-11-10-14-21(32)30-22(17(3)4)23(33)29-20(18(5)31)13-12-16-28-25(27)35/h17,19-20,22H,8-16H2,1-7H3,(H,29,33)(H,30,32)(H3,27,28,35)/t20-,22-/m0/s1
• InChIKey: RKNUFKGFGYGWPZ-UNMCSNQZSA-N
• XLogP: 2.97
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate?

The IUPAC name of [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate (CID 129102073) is [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate.

What is the SMILES notation for [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate?

The canonical SMILES for [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate is CCC(CC)C(=O)OC(C)(C)CCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)C(C)C.

What is the InChIKey of [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate?

The InChIKey is RKNUFKGFGYGWPZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H48N4O6/c1-8-19(9-2)24(34)36-26(6,7)15-11-10-14-21(32)30-22(17(3)4)23(33)29-20(18(5)31)13-12-16-28-25(27)35/h17,19-20,22H,8-16H2,1-7H3,(H,29,33)(H,30,32)(H3,27,28,35)/t20-,22-/m0/s1.

What are the key properties of [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate?

[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate has a molecular weight of 512.69 g/mol, XLogP of 2.97, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 2-ethylbutanoate is sourced from PubChem (CID 129102073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).