N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide

C56H74FN9O8S — CID 176749591

About N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide

N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 176749591) has the molecular formula C56H74FN9O8S and a molecular weight of 1052.33 g/mol. Its IUPAC name is N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 176749591
• Molecular Formula: C56H74FN9O8S
• Molecular Weight: 1052.33 g/mol
• Exact Mass: 1051.54
• IUPAC Name: N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CC[C@H](F)C1)[C@H](NC(=O)C13CC(CO1)C3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C56H74FN9O8S/c1-34(70-4)47-42(25-39(29-58-47)63-18-16-62(17-19-63)38-8-9-38)49-43-28-55(2,3)33-73-53(68)44-6-5-14-66(61-44)52(67)48(60-54(69)56-26-35(27-56)31-74-56)50(64-15-11-37(57)30-64)51-59-45(32-75-51)36-7-10-46(41(43)24-36)65(49)20-23-72-40-12-21-71-22-13-40/h7,10,24-25,29,32,34-35,37-38,40,44,48,50,61H,5-6,8-9,11-23,26-28,30-31,33H2,1-4H3,(H,60,69)/t34-,35?,37-,44-,48-,50-,56?/m0/s1
• InChIKey: HLUFLNGCTTVJQH-PSRDXMLHSA-N
• XLogP: 6.38
• TPSA: 165.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.33
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide (CID 176749591) is N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CC[C@H](F)C1)[C@H](NC(=O)C13CC(CO1)C3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is HLUFLNGCTTVJQH-PSRDXMLHSA-N. The full InChI is InChI=1S/C56H74FN9O8S/c1-34(70-4)47-42(25-39(29-58-47)63-18-16-62(17-19-63)38-8-9-38)49-43-28-55(2,3)33-73-53(68)44-6-5-14-66(61-44)52(67)48(60-54(69)56-26-35(27-56)31-74-56)50(64-15-11-37(57)30-64)51-59-45(32-75-51)36-7-10-46(41(43)24-36)65(49)20-23-72-40-12-21-71-22-13-40/h7,10,24-25,29,32,34-35,37-38,40,44,48,50,61H,5-6,8-9,11-23,26-28,30-31,33H2,1-4H3,(H,60,69)/t34-,35?,37-,44-,48-,50-,56?/m0/s1.

What are the key properties of N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 1052.33 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 176749591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).