2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide

C77H121ClF3N13O14 — CID 164980606

About 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide

2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide (PubChem CID 164980606) has the molecular formula C77H121ClF3N13O14 and a molecular weight of 1545.34 g/mol. Its IUPAC name is 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide
• PubChem CID: 164980606
• Molecular Formula: C77H121ClF3N13O14
• Molecular Weight: 1545.34 g/mol
• Exact Mass: 1543.88
• IUPAC Name: 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](COCC(=O)NC(C)(C)C)N(C)C1=O
• InChI: InChI=1S/C77H121ClF3N13O14/c1-16-49(6)65-74(106)90(14)60(45-108-46-62(96)85-76(7,8)9)73(105)94-39-34-56(94)71(103)88(12)58(42-50-26-19-17-20-27-50)70(102)86(10)44-61(95)83-54(33-31-51-30-32-52(53(78)41-51)77(79,80)81)69(101)93-38-25-28-55(93)67(99)82-35-22-21-29-63(97)91(15)66(48(4)5)75(107)89(13)59(72(104)92-36-23-18-24-37-92)43-64(98)87(11)57(40-47(2)3)68(100)84-65/h30,32,41,47-50,54-60,65-66H,16-29,31,33-40,42-46H2,1-15H3,(H,82,99)(H,83,95)(H,84,100)(H,85,96)/t49-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1
• InChIKey: FKTPYQURCJODFH-SJRISBTLSA-N
• XLogP: 5.80
• TPSA: 308.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.34
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide?

The IUPAC name of 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide (CID 164980606) is 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide.

What is the SMILES notation for 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide?

The canonical SMILES for 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](COCC(=O)NC(C)(C)C)N(C)C1=O.

What is the InChIKey of 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide?

The InChIKey is FKTPYQURCJODFH-SJRISBTLSA-N. The full InChI is InChI=1S/C77H121ClF3N13O14/c1-16-49(6)65-74(106)90(14)60(45-108-46-62(96)85-76(7,8)9)73(105)94-39-34-56(94)71(103)88(12)58(42-50-26-19-17-20-27-50)70(102)86(10)44-61(95)83-54(33-31-51-30-32-52(53(78)41-51)77(79,80)81)69(101)93-38-25-28-55(93)67(99)82-35-22-21-29-63(97)91(15)66(48(4)5)75(107)89(13)59(72(104)92-36-23-18-24-37-92)43-64(98)87(11)57(40-47(2)3)68(100)84-65/h30,32,41,47-50,54-60,65-66H,16-29,31,33-40,42-46H2,1-15H3,(H,82,99)(H,83,95)(H,84,100)(H,85,96)/t49-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1.

What are the key properties of 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide?

2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide has a molecular weight of 1545.34 g/mol, XLogP of 5.80, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontan-17-yl]methoxy]-N-tert-butylacetamide is sourced from PubChem (CID 164980606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).