4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid

C35H57N5O6 — CID 58413662

About 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid

4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid (PubChem CID 58413662) has the molecular formula C35H57N5O6 and a molecular weight of 643.87 g/mol. Its IUPAC name is 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
• PubChem CID: 58413662
• Molecular Formula: C35H57N5O6
• Molecular Weight: 643.87 g/mol
• Exact Mass: 643.43
• IUPAC Name: 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)C(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C35H57N5O6/c1-23(2)19-27(39-31(43)26(20-24-11-7-6-8-12-24)22-29(42)30(37)34(3,4)5)28(41)21-25(13-9-10-16-36)32(44)40-17-14-35(38,15-18-40)33(45)46/h6-8,11-12,23,25-27,30H,9-10,13-22,36-38H2,1-5H3,(H,39,43)(H,45,46)/t25-,26-,27+,30-/m0/s1
• InChIKey: RXEDAHWMWRWGPZ-MHTMXISKSA-N
• XLogP: 2.82
• TPSA: 198.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.87
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid (CID 58413662) is 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)C(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1.

What is the InChIKey of 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid?

The InChIKey is RXEDAHWMWRWGPZ-MHTMXISKSA-N. The full InChI is InChI=1S/C35H57N5O6/c1-23(2)19-27(39-31(43)26(20-24-11-7-6-8-12-24)22-29(42)30(37)34(3,4)5)28(41)21-25(13-9-10-16-36)32(44)40-17-14-35(38,15-18-40)33(45)46/h6-8,11-12,23,25-27,30H,9-10,13-22,36-38H2,1-5H3,(H,39,43)(H,45,46)/t25-,26-,27+,30-/m0/s1.

What are the key properties of 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid?

4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid has a molecular weight of 643.87 g/mol, XLogP of 2.82, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58413662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).