methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

C27H39N3O6 — CID 56836851

About methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (PubChem CID 56836851) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.

Molecular Properties

• Compound Name: methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
• PubChem CID: 56836851
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
• SMILES: COC(=O)CCCCCCC(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC1CC1)C(C)C
• InChI: InChI=1S/C27H39N3O6/c1-18(2)24(30-22(31)13-9-4-5-10-14-23(32)36-3)26(34)29-21(17-19-11-7-6-8-12-19)25(33)27(35)28-20-15-16-20/h6-8,11-12,18,20-21,24H,4-5,9-10,13-17H2,1-3H3,(H,28,35)(H,29,34)(H,30,31)/t21?,24-/m0/s1
• InChIKey: VEAIRIAEJWXTTG-FHZUCYEKSA-N
• XLogP: 2.22
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The IUPAC name of methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (CID 56836851) is methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.

What is the SMILES notation for methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The canonical SMILES for methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC1CC1)C(C)C.

What is the InChIKey of methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

The InChIKey is VEAIRIAEJWXTTG-FHZUCYEKSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-18(2)24(30-22(31)13-9-4-5-10-14-23(32)36-3)26(34)29-21(17-19-11-7-6-8-12-19)25(33)27(35)28-20-15-16-20/h6-8,11-12,18,20-21,24H,4-5,9-10,13-17H2,1-3H3,(H,28,35)(H,29,34)(H,30,31)/t21?,24-/m0/s1.

What are the key properties of methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?

methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate has a molecular weight of 501.62 g/mol, XLogP of 2.22, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 56836851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).