(2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide

C62H92ClN7O13 — CID 166626496

About (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide

(2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide (PubChem CID 166626496) has the molecular formula C62H92ClN7O13 and a molecular weight of 1178.91 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide
• PubChem CID: 166626496
• Molecular Formula: C62H92ClN7O13
• Molecular Weight: 1178.91 g/mol
• Exact Mass: 1177.64
• IUPAC Name: (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide
• 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(=O)C[C@@H](Cc3ccc(NC(=O)[C@H](Cc4ccccc4Cl)NC(=O)NCc4ccccc4)cc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C62H92ClN7O13/c1-35(2)51-58(76)66-45(28-41-23-25-44(26-24-41)65-57(75)47(29-43-21-17-18-22-46(43)63)67-60(77)64-33-42-19-15-14-16-20-42)30-49(71)70(12)34-36(3)31-61(8,78)55(83-59-52(72)48(69(10)11)27-37(4)80-59)38(5)53(39(6)56(74)68-51)82-50-32-62(9,79-13)54(73)40(7)81-50/h14-26,35-40,45,47-48,50-55,59,72-73,78H,27-34H2,1-13H3,(H,65,75)(H,66,76)(H,68,74)(H2,64,67,77)/t36-,37-,38+,39-,40+,45-,47+,48+,50+,51+,52-,53+,54+,55-,59+,61-,62-/m1/s1
• InChIKey: DZAOGZJZZFASRR-KVUSFWMISA-N
• XLogP: 5.57
• TPSA: 258.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1178.91
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide?

The IUPAC name of (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide (CID 166626496) is (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide?

The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide 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(=O)C[C@@H](Cc3ccc(NC(=O)[C@H](Cc4ccccc4Cl)NC(=O)NCc4ccccc4)cc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide?

The InChIKey is DZAOGZJZZFASRR-KVUSFWMISA-N. The full InChI is InChI=1S/C62H92ClN7O13/c1-35(2)51-58(76)66-45(28-41-23-25-44(26-24-41)65-57(75)47(29-43-21-17-18-22-46(43)63)67-60(77)64-33-42-19-15-14-16-20-42)30-49(71)70(12)34-36(3)31-61(8,78)55(83-59-52(72)48(69(10)11)27-37(4)80-59)38(5)53(39(6)56(74)68-51)82-50-32-62(9,79-13)54(73)40(7)81-50/h14-26,35-40,45,47-48,50-55,59,72-73,78H,27-34H2,1-13H3,(H,65,75)(H,66,76)(H,68,74)(H2,64,67,77)/t36-,37-,38+,39-,40+,45-,47+,48+,50+,51+,52-,53+,54+,55-,59+,61-,62-/m1/s1.

What are the key properties of (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide?

(2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide has a molecular weight of 1178.91 g/mol, XLogP of 5.57, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzylcarbamoylamino)-3-(2-chlorophenyl)-N-[4-[[(2S,5R,10R,12R,13R,14S,15S,16R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8,10,12,14,16-pentamethyl-3,7,17-trioxo-2-propan-2-yl-1,4,8-triazacycloheptadec-5-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 166626496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).