5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

C43H72N6O15 — CID 139325647

About 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (PubChem CID 139325647) has the molecular formula C43H72N6O15 and a molecular weight of 913.08 g/mol. Its IUPAC name is 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• PubChem CID: 139325647
• Molecular Formula: C43H72N6O15
• Molecular Weight: 913.08 g/mol
• Exact Mass: 912.51
• IUPAC Name: 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• SMILES: CC(C)(CC(C)(C)C(=O)NCC1CCC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)C(C)(C)NCCOCCOCC(=O)C(C)(C)NCC(=O)NCC=O)C(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C43H72N6O15/c1-40(2,26-41(3,4)39(61)62)38(60)45-23-27-9-11-28(12-10-27)36(57)49-30(37(58)59)13-15-32(52)48-29(14-16-34(54)55)35(56)43(7,8)46-18-20-63-21-22-64-25-31(51)42(5,6)47-24-33(53)44-17-19-50/h19,27-30,46-47H,9-18,20-26H2,1-8H3,(H,44,53)(H,45,60)(H,48,52)(H,49,57)(H,54,55)(H,58,59)(H,61,62)
• InChIKey: PUBDPYGYJYXRNV-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 322.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.08
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (CID 139325647) is 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is CC(C)(CC(C)(C)C(=O)NCC1CCC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)C(C)(C)NCCOCCOCC(=O)C(C)(C)NCC(=O)NCC=O)C(=O)O)CC1)C(=O)O.

What is the InChIKey of 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The InChIKey is PUBDPYGYJYXRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72N6O15/c1-40(2,26-41(3,4)39(61)62)38(60)45-23-27-9-11-28(12-10-27)36(57)49-30(37(58)59)13-15-32(52)48-29(14-16-34(54)55)35(56)43(7,8)46-18-20-63-21-22-64-25-31(51)42(5,6)47-24-33(53)44-17-19-50/h19,27-30,46-47H,9-18,20-26H2,1-8H3,(H,44,53)(H,45,60)(H,48,52)(H,49,57)(H,54,55)(H,58,59)(H,61,62).

What are the key properties of 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid has a molecular weight of 913.08 g/mol, XLogP of 0.36, 33 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[1-carboxy-4-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butoxy]ethoxy]ethylamino]-4-oxohexan-3-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is sourced from PubChem (CID 139325647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).