(2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide

C59H79N9O9S — CID 176749696

About (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide

(2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide (PubChem CID 176749696) has the molecular formula C59H79N9O9S and a molecular weight of 1090.40 g/mol. Its IUPAC name is (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide
• PubChem CID: 176749696
• Molecular Formula: C59H79N9O9S
• Molecular Weight: 1090.40 g/mol
• Exact Mass: 1089.57
• IUPAC Name: (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CC3(COC3)C1)[C@H](NC(=O)[C@H]1OC[C@@H]1C)C(=O)N1CC3CC(C3)(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C59H79N9O9S/c1-35-28-75-51(35)52(69)62-48-50(66-30-58(31-66)33-73-34-58)53-61-45(29-78-53)38-8-11-46-42(20-38)44(25-56(3,4)32-76-55(71)59-22-37(23-59)27-68(63-59)54(48)70)49(67(46)17-19-74-41-12-18-77-57(5,6)24-41)43-21-40(26-60-47(43)36(2)72-7)65-15-13-64(14-16-65)39-9-10-39/h8,11,20-21,26,29,35-37,39,41,48,50-51,63H,9-10,12-19,22-25,27-28,30-34H2,1-7H3,(H,62,69)/t35-,36-,37?,41-,48-,50-,51-,59?/m0/s1
• InChIKey: VAXVDJCEEOTGEK-ZQOMKPNJSA-N
• XLogP: 6.31
• TPSA: 174.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.40
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

The IUPAC name of (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide (CID 176749696) is (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CC3(COC3)C1)[C@H](NC(=O)[C@H]1OC[C@@H]1C)C(=O)N1CC3CC(C3)(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

The InChIKey is VAXVDJCEEOTGEK-ZQOMKPNJSA-N. The full InChI is InChI=1S/C59H79N9O9S/c1-35-28-75-51(35)52(69)62-48-50(66-30-58(31-66)33-73-34-58)53-61-45(29-78-53)38-8-11-46-42(20-38)44(25-56(3,4)32-76-55(71)59-22-37(23-59)27-68(63-59)54(48)70)49(67(46)17-19-74-41-12-18-77-57(5,6)24-41)43-21-40(26-60-47(43)36(2)72-7)65-15-13-64(14-16-65)39-9-10-39/h8,11,20-21,26,29,35-37,39,41,48,50-51,63H,9-10,12-19,22-25,27-28,30-34H2,1-7H3,(H,62,69)/t35-,36-,37?,41-,48-,50-,51-,59?/m0/s1.

What are the key properties of (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide?

(2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide has a molecular weight of 1090.40 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,14-dioxo-15-oxa-4-thia-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-3-methyloxetane-2-carboxamide is sourced from PubChem (CID 176749696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).