2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide

C73H112Cl2N8O17 — CID 58777169

About 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide

2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide (PubChem CID 58777169) has the molecular formula C73H112Cl2N8O17 and a molecular weight of 1444.64 g/mol. Its IUPAC name is 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide
• PubChem CID: 58777169
• Molecular Formula: C73H112Cl2N8O17
• Molecular Weight: 1444.64 g/mol
• Exact Mass: 1442.75
• IUPAC Name: 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide
• SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(CCCNC(=O)CNC(=O)N(CCC(C)C)C(=O)C(Cc2ccccc2)NC(=O)CNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)C(C)C(O)C1(C)O
• InChI: InChI=1S/C73H112Cl2N8O17/c1-16-56-73(12,94)64(88)47(8)82(41-43(4)37-71(10,93)66(100-69-62(87)55(81(13)14)34-44(5)96-69)45(6)63(46(7)68(91)98-56)99-60-38-72(11,95-15)65(89)48(9)97-60)32-23-31-76-58(85)39-78-70(92)83(33-30-42(2)3)67(90)54(35-49-24-18-17-19-25-49)79-59(86)40-77-57(84)36-50-26-20-21-29-53(50)80-61-51(74)27-22-28-52(61)75/h17-22,24-29,42-48,54-56,60,62-66,69,80,87-89,93-94H,16,23,30-41H2,1-15H3,(H,76,85)(H,77,84)(H,78,92)(H,79,86)
• InChIKey: FKXYZQWPGWTXLV-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 328.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1444.64
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide?

The IUPAC name of 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide (CID 58777169) is 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide is CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(CCCNC(=O)CNC(=O)N(CCC(C)C)C(=O)C(Cc2ccccc2)NC(=O)CNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)C(C)C(O)C1(C)O.

What is the InChIKey of 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide?

The InChIKey is FKXYZQWPGWTXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H112Cl2N8O17/c1-16-56-73(12,94)64(88)47(8)82(41-43(4)37-71(10,93)66(100-69-62(87)55(81(13)14)34-44(5)96-69)45(6)63(46(7)68(91)98-56)99-60-38-72(11,95-15)65(89)48(9)97-60)32-23-31-76-58(85)39-78-70(92)83(33-30-42(2)3)67(90)54(35-49-24-18-17-19-25-49)79-59(86)40-77-57(84)36-50-26-20-21-29-53(50)80-61-51(74)27-22-28-52(61)75/h17-22,24-29,42-48,54-56,60,62-66,69,80,87-89,93-94H,16,23,30-41H2,1-15H3,(H,76,85)(H,77,84)(H,78,92)(H,79,86).

What are the key properties of 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide?

2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide has a molecular weight of 1444.64 g/mol, XLogP of 6.50, 26 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]acetyl]amino]-N-[[2-[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]carbamoyl]-N-(3-methylbutyl)-3-phenylpropanamide is sourced from PubChem (CID 58777169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).