2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate

C70H101ClIN5O17 — CID 89333725

About 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate

2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate (PubChem CID 89333725) has the molecular formula C70H101ClIN5O17 and a molecular weight of 1446.95 g/mol. Its IUPAC name is 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate
• PubChem CID: 89333725
• Molecular Formula: C70H101ClIN5O17
• Molecular Weight: 1446.95 g/mol
• Exact Mass: 1445.59
• IUPAC Name: 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)CCOCCNc1cc2c(=O)c(C(=O)OCCN(Cc3ccccc3)Cc3ccccc3)cn(C3CC3)c2cc1Cl
• InChI: InChI=1S/C70H101ClIN5O17/c1-41-35-68(7,84)62(93-66-59(80)55(74(10)11)32-42(2)89-66)43(3)60(44(4)64(82)94-67(72)70(9,85)61(81)45(5)75(12)37-41)92-57-36-69(8,86-13)63(46(6)90-57)91-56(78)26-29-87-30-27-73-53-33-50-54(34-52(53)71)77(49-24-25-49)40-51(58(50)79)65(83)88-31-28-76(38-47-20-16-14-17-21-47)39-48-22-18-15-19-23-48/h14-23,33-34,40-46,49,55,57,59-63,66-67,73,80-81,84-85H,24-32,35-39H2,1-13H3/t41-,42-,43+,44-,45-,46+,55+,57+,59-,60+,61-,62-,63+,66+,67+,68-,69-,70+/m1/s1
• InChIKey: QUJSVZXFKDLWDC-JXBLRILDSA-N
• XLogP: 8.12
• TPSA: 258.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.95
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate?

The IUPAC name of 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate (CID 89333725) is 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)CCOCCNc1cc2c(=O)c(C(=O)OCCN(Cc3ccccc3)Cc3ccccc3)cn(C3CC3)c2cc1Cl.

What is the InChIKey of 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate?

The InChIKey is QUJSVZXFKDLWDC-JXBLRILDSA-N. The full InChI is InChI=1S/C70H101ClIN5O17/c1-41-35-68(7,84)62(93-66-59(80)55(74(10)11)32-42(2)89-66)43(3)60(44(4)64(82)94-67(72)70(9,85)61(81)45(5)75(12)37-41)92-57-36-69(8,86-13)63(46(6)90-57)91-56(78)26-29-87-30-27-73-53-33-50-54(34-52(53)71)77(49-24-25-49)40-51(58(50)79)65(83)88-31-28-76(38-47-20-16-14-17-21-47)39-48-22-18-15-19-23-48/h14-23,33-34,40-46,49,55,57,59-63,66-67,73,80-81,84-85H,24-32,35-39H2,1-13H3/t41-,42-,43+,44-,45-,46+,55+,57+,59-,60+,61-,62-,63+,66+,67+,68-,69-,70+/m1/s1.

What are the key properties of 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate?

2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate has a molecular weight of 1446.95 g/mol, XLogP of 8.12, 23 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dibenzylamino)ethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 89333725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).