4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid

C45H69N3O17 — CID 142429995

About 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid

4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid (PubChem CID 142429995) has the molecular formula C45H69N3O17 and a molecular weight of 924.05 g/mol. Its IUPAC name is 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid
• PubChem CID: 142429995
• Molecular Formula: C45H69N3O17
• Molecular Weight: 924.05 g/mol
• Exact Mass: 923.46
• IUPAC Name: 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid
• SMILES: CCC1CC(C(=O)NCCNC(=O)c2ccccc2CCCC(=O)O)C[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C45H69N3O17/c1-4-26-20-28(41(57)46-17-18-47-42(58)29-15-9-8-13-27(29)14-10-16-33(51)52)21-30(39(26)65-45-38(56)37(55)35(53)23(2)61-45)63-44-34(48-24(3)50)40(36(54)32(22-49)64-44)62-31(43(59)60)19-25-11-6-5-7-12-25/h8-9,13,15,23,25-26,28,30-32,34-40,44-45,49,53-56H,4-7,10-12,14,16-22H2,1-3H3,(H,46,57)(H,47,58)(H,48,50)(H,51,52)(H,59,60)/t23?,26?,28?,30-,31+,32?,34?,35-,36+,37?,38?,39?,40?,44-,45+/m1/s1
• InChIKey: SAHALOLDXMOZSW-INOJZWSISA-N
• XLogP: 0.37
• TPSA: 309.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.05
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid?

The IUPAC name of 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid (CID 142429995) is 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid.

What is the SMILES notation for 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid?

The canonical SMILES for 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid is CCC1CC(C(=O)NCCNC(=O)c2ccccc2CCCC(=O)O)C[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)C(O)C1O.

What is the InChIKey of 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid?

The InChIKey is SAHALOLDXMOZSW-INOJZWSISA-N. The full InChI is InChI=1S/C45H69N3O17/c1-4-26-20-28(41(57)46-17-18-47-42(58)29-15-9-8-13-27(29)14-10-16-33(51)52)21-30(39(26)65-45-38(56)37(55)35(53)23(2)61-45)63-44-34(48-24(3)50)40(36(54)32(22-49)64-44)62-31(43(59)60)19-25-11-6-5-7-12-25/h8-9,13,15,23,25-26,28,30-32,34-40,44-45,49,53-56H,4-7,10-12,14,16-22H2,1-3H3,(H,46,57)(H,47,58)(H,48,50)(H,51,52)(H,59,60)/t23?,26?,28?,30-,31+,32?,34?,35-,36+,37?,38?,39?,40?,44-,45+/m1/s1.

What are the key properties of 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid?

4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid has a molecular weight of 924.05 g/mol, XLogP of 0.37, 21 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid is sourced from PubChem (CID 142429995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).