(1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide

C56H73F2N9O9S — CID 176749355

About (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide

(1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 176749355) has the molecular formula C56H73F2N9O9S and a molecular weight of 1086.32 g/mol. Its IUPAC name is (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

• Compound Name: (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide
• PubChem CID: 176749355
• Molecular Formula: C56H73F2N9O9S
• Molecular Weight: 1086.32 g/mol
• Exact Mass: 1085.52
• IUPAC Name: (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide
• SMILES: CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](OCC(F)F)[C@@H](NC(=O)N1C[C@H]3COCC[C@@H]31)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C56H73F2N9O9S/c1-32(71-4)47-41(24-38(26-59-47)64-14-12-63(13-15-64)36-6-7-36)50-42-25-56(2,3)31-76-54(69)48-34-21-37(22-34)67(62-48)53(68)49(61-55(70)66-27-35-28-73-19-11-44(35)66)51(75-29-46(57)58)52-60-43(30-77-52)33-5-8-45(40(42)23-33)65(50)16-20-74-39-9-17-72-18-10-39/h5,8,23-24,26,30,32,34-37,39,44,46,48-49,51,62H,6-7,9-22,25,27-29,31H2,1-4H3,(H,61,70)/t32-,34?,35+,37?,44+,48+,49-,51+/m1/s1
• InChIKey: VDSHUZFRINPLBZ-UQDTYNLUSA-N
• XLogP: 6.76
• TPSA: 174.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.32
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide?

The IUPAC name of (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 176749355) is (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide.

What is the SMILES notation for (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide?

The canonical SMILES for (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide is CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](OCC(F)F)[C@@H](NC(=O)N1C[C@H]3COCC[C@@H]31)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide?

The InChIKey is VDSHUZFRINPLBZ-UQDTYNLUSA-N. The full InChI is InChI=1S/C56H73F2N9O9S/c1-32(71-4)47-41(24-38(26-59-47)64-14-12-63(13-15-64)36-6-7-36)50-42-25-56(2,3)31-76-54(69)48-34-21-37(22-34)67(62-48)53(68)49(61-55(70)66-27-35-28-73-19-11-44(35)66)51(75-29-46(57)58)52-60-43(30-77-52)33-5-8-45(40(42)23-33)65(50)16-20-74-39-9-17-72-18-10-39/h5,8,23-24,26,30,32,34-37,39,44,46,48-49,51,62H,6-7,9-22,25,27-29,31H2,1-4H3,(H,61,70)/t32-,34?,35+,37?,44+,48+,49-,51+/m1/s1.

What are the key properties of (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide?

(1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 1086.32 g/mol, XLogP of 6.76, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 176749355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).