(9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide

C40H49F3N4O6S — CID 86578770

About (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide

(9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide (PubChem CID 86578770) has the molecular formula C40H49F3N4O6S and a molecular weight of 770.91 g/mol. Its IUPAC name is (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide.

Molecular Properties

• Compound Name: (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
• PubChem CID: 86578770
• Molecular Formula: C40H49F3N4O6S
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.33
• IUPAC Name: (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
• SMILES: COc1ccc2c(c1)C[C@@H]1C[C@]1(C(=O)N1C[C@H]3COC[C@@H](C1)CN(C(F)(F)F)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C40H49F3N4O6S/c1-24(2)54(50,51)44-37(48)28-9-11-33-34(15-28)47-23-39(38(49)45-17-25-19-46(40(41,42)43)20-26(18-45)22-53-21-25)16-30(39)13-29-14-31(52-3)10-12-32(29)36(47)35(33)27-7-5-4-6-8-27/h9-12,14-15,24-27,30H,4-8,13,16-23H2,1-3H3,(H,44,48)/t25-,26+,30-,39+/m1/s1
• InChIKey: GUXVJTBSDZTKOM-IBUIXQKYSA-N
• XLogP: 6.32
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

The IUPAC name of (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide (CID 86578770) is (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide.

What is the SMILES notation for (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

The canonical SMILES for (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide is COc1ccc2c(c1)C[C@@H]1C[C@]1(C(=O)N1C[C@H]3COC[C@@H](C1)CN(C(F)(F)F)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

The InChIKey is GUXVJTBSDZTKOM-IBUIXQKYSA-N. The full InChI is InChI=1S/C40H49F3N4O6S/c1-24(2)54(50,51)44-37(48)28-9-11-33-34(15-28)47-23-39(38(49)45-17-25-19-46(40(41,42)43)20-26(18-45)22-53-21-25)16-30(39)13-29-14-31(52-3)10-12-32(29)36(47)35(33)27-7-5-4-6-8-27/h9-12,14-15,24-27,30H,4-8,13,16-23H2,1-3H3,(H,44,48)/t25-,26+,30-,39+/m1/s1.

What are the key properties of (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

(9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide has a molecular weight of 770.91 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R)-20-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-11-[(1R,5S)-10-(trifluoromethyl)-3-oxa-7,10-diazabicyclo[3.3.3]undecane-7-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide is sourced from PubChem (CID 86578770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).