(2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide

C51H88N4O12 — CID 134319476

About (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide

(2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 134319476) has the molecular formula C51H88N4O12 and a molecular weight of 949.28 g/mol. Its IUPAC name is (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 134319476
• Molecular Formula: C51H88N4O12
• Molecular Weight: 949.28 g/mol
• Exact Mass: 948.64
• IUPAC Name: (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCNC(=O)[C@@H]3CCCN3Cc3ccccc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C51H88N4O12/c1-14-40-51(10,62)43(57)34(6)54(12)28-30(2)26-49(8,61)45(32(4)41(33(5)47(60)66-40)39-27-50(9,63-13)44(58)35(7)65-39)67-48-42(56)38(25-31(3)64-48)53(11)24-22-52-46(59)37-21-18-23-55(37)29-36-19-16-15-17-20-36/h15-17,19-20,30-35,37-45,48,56-58,61-62H,14,18,21-29H2,1-13H3,(H,52,59)/t30-,31-,32+,33-,34-,35+,37+,38+,39?,40-,41+,42-,43-,44+,45-,48+,49-,50-,51-/m1/s1
• InChIKey: LGJYSYLUPMCTEX-DBNLTTDYSA-N
• XLogP: 3.33
• TPSA: 203.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.28
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide (CID 134319476) is (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCNC(=O)[C@@H]3CCCN3Cc3ccccc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LGJYSYLUPMCTEX-DBNLTTDYSA-N. The full InChI is InChI=1S/C51H88N4O12/c1-14-40-51(10,62)43(57)34(6)54(12)28-30(2)26-49(8,61)45(32(4)41(33(5)47(60)66-40)39-27-50(9,63-13)44(58)35(7)65-39)67-48-42(56)38(25-31(3)64-48)53(11)24-22-52-46(59)37-21-18-23-55(37)29-36-19-16-15-17-20-36/h15-17,19-20,30-35,37-45,48,56-58,61-62H,14,18,21-29H2,1-13H3,(H,52,59)/t30-,31-,32+,33-,34-,35+,37+,38+,39?,40-,41+,42-,43-,44+,45-,48+,49-,50-,51-/m1/s1.

What are the key properties of (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 949.28 g/mol, XLogP of 3.33, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-benzyl-N-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134319476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).