4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid

C30H53N5O12 — CID 145435576

About 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid

4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid (PubChem CID 145435576) has the molecular formula C30H53N5O12 and a molecular weight of 675.78 g/mol. Its IUPAC name is 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid
• PubChem CID: 145435576
• Molecular Formula: C30H53N5O12
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.37
• IUPAC Name: 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid
• SMILES: CCCCC(NC(=O)CN(CC)C(=O)CCC(=O)NCCOCCO[C@@H]1OC(C)[C@H](O)C(O)C1O)C(=O)NC1(C(=O)O)CCNCC1
• InChI: InChI=1S/C30H53N5O12/c1-4-6-7-20(27(42)34-30(29(43)44)10-12-31-13-11-30)33-22(37)18-35(5-2)23(38)9-8-21(36)32-14-15-45-16-17-46-28-26(41)25(40)24(39)19(3)47-28/h19-20,24-26,28,31,39-41H,4-18H2,1-3H3,(H,32,36)(H,33,37)(H,34,42)(H,43,44)/t19?,20?,24-,25?,26?,28+/m0/s1
• InChIKey: CHJPFLRWRVOGTG-VYBQZKAUSA-N
• XLogP: -2.41
• TPSA: 245.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid?

The IUPAC name of 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid (CID 145435576) is 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid is CCCCC(NC(=O)CN(CC)C(=O)CCC(=O)NCCOCCO[C@@H]1OC(C)[C@H](O)C(O)C1O)C(=O)NC1(C(=O)O)CCNCC1.

What is the InChIKey of 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid?

The InChIKey is CHJPFLRWRVOGTG-VYBQZKAUSA-N. The full InChI is InChI=1S/C30H53N5O12/c1-4-6-7-20(27(42)34-30(29(43)44)10-12-31-13-11-30)33-22(37)18-35(5-2)23(38)9-8-21(36)32-14-15-45-16-17-46-28-26(41)25(40)24(39)19(3)47-28/h19-20,24-26,28,31,39-41H,4-18H2,1-3H3,(H,32,36)(H,33,37)(H,34,42)(H,43,44)/t19?,20?,24-,25?,26?,28+/m0/s1.

What are the key properties of 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid?

4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid has a molecular weight of 675.78 g/mol, XLogP of -2.41, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[ethyl-[4-oxo-4-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butanoyl]amino]acetyl]amino]hexanoylamino]piperidine-4-carboxylic acid is sourced from PubChem (CID 145435576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).