(2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide

C64H95ClN6O13 — CID 166630347

About (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide

(2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide (PubChem CID 166630347) has the molecular formula C64H95ClN6O13 and a molecular weight of 1191.95 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide
• PubChem CID: 166630347
• Molecular Formula: C64H95ClN6O13
• Molecular Weight: 1191.95 g/mol
• Exact Mass: 1190.66
• IUPAC Name: (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]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)Cc4ccccc4)cc3)NC(=O)C[C@@H](CC(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C64H95ClN6O13/c1-37(2)27-47-32-53(73)66-48(29-44-23-25-46(26-24-44)67-61(78)50(31-45-21-17-18-22-49(45)65)69-52(72)30-43-19-15-14-16-20-43)33-54(74)71(12)36-38(3)34-63(8,79)59(84-62-56(75)51(70(10)11)28-39(4)81-62)40(5)57(41(6)60(77)68-47)83-55-35-64(9,80-13)58(76)42(7)82-55/h14-26,37-42,47-48,50-51,55-59,62,75-76,79H,27-36H2,1-13H3,(H,66,73)(H,67,78)(H,68,77)(H,69,72)/t38-,39-,40+,41-,42+,47-,48-,50+,51+,55+,56-,57+,58+,59-,62+,63-,64-/m1/s1
• InChIKey: LDNZQOJSAHPQHF-XDJDXGOJSA-N
• XLogP: 6.21
• TPSA: 246.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.95
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide?

The IUPAC name of (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide (CID 166630347) is (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide.

What is the SMILES notation for (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide?

The canonical SMILES for (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]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)Cc4ccccc4)cc3)NC(=O)C[C@@H](CC(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide?

The InChIKey is LDNZQOJSAHPQHF-XDJDXGOJSA-N. The full InChI is InChI=1S/C64H95ClN6O13/c1-37(2)27-47-32-53(73)66-48(29-44-23-25-46(26-24-44)67-61(78)50(31-45-21-17-18-22-49(45)65)69-52(72)30-43-19-15-14-16-20-43)33-54(74)71(12)36-38(3)34-63(8,79)59(84-62-56(75)51(70(10)11)28-39(4)81-62)40(5)57(41(6)60(77)68-47)83-55-35-64(9,80-13)58(76)42(7)82-55/h14-26,37-42,47-48,50-51,55-59,62,75-76,79H,27-36H2,1-13H3,(H,66,73)(H,67,78)(H,68,77)(H,69,72)/t38-,39-,40+,41-,42+,47-,48-,50+,51+,55+,56-,57+,58+,59-,62+,63-,64-/m1/s1.

What are the key properties of (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide?

(2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide has a molecular weight of 1191.95 g/mol, XLogP of 6.21, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2-chlorophenyl)-N-[4-[[(4R,8R,11R,12S,13S,14R,15R,17R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-hydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,11,13,15,17-pentamethyl-8-(2-methylpropyl)-2,6,10-trioxo-1,5,9-triazacyclooctadec-4-yl]methyl]phenyl]-2-[(2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 166630347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).