(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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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

C58H79N9O9S — CID 176750254

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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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 176750254) has the molecular formula C58H79N9O9S and a molecular weight of 1078.39 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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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: 176750254
• Molecular Formula: C58H79N9O9S
• Molecular Weight: 1078.39 g/mol
• Exact Mass: 1077.57
• 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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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: COC1CN([C@@H]2c3nc(cs3)-c3ccc4c(c3)c(c(-c3cc(N5CCN(C6CC6)CC5)cnc3[C@H](C)OC)n4CCO[C@H]3CCOC(C)(C)C3)CC(C)(C)COC(=O)C34CC(CN(N3)C(=O)[C@H]2NC(=O)[C@H]2OC[C@@H]2C)C4)C1
• InChI: InChI=1S/C58H79N9O9S/c1-34-31-74-51(34)52(68)61-48-50(65-29-41(30-65)72-8)53-60-45(32-77-53)37-9-12-46-42(21-37)44(26-56(3,4)33-75-55(70)58-23-36(24-58)28-67(62-58)54(48)69)49(66(46)18-20-73-40-13-19-76-57(5,6)25-40)43-22-39(27-59-47(43)35(2)71-7)64-16-14-63(15-17-64)38-10-11-38/h9,12,21-22,27,32,34-36,38,40-41,48,50-51,62H,10-11,13-20,23-26,28-31,33H2,1-8H3,(H,61,68)/t34-,35-,36?,40-,48-,50-,51-,58?/m0/s1
• InChIKey: DLVHLCBNGOITJY-OCQVIUQYSA-N
• XLogP: 6.31
• TPSA: 174.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.39
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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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 176750254) 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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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 COC1CN([C@@H]2c3nc(cs3)-c3ccc4c(c3)c(c(-c3cc(N5CCN(C6CC6)CC5)cnc3[C@H](C)OC)n4CCO[C@H]3CCOC(C)(C)C3)CC(C)(C)COC(=O)C34CC(CN(N3)C(=O)[C@H]2NC(=O)[C@H]2OC[C@@H]2C)C4)C1.

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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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 DLVHLCBNGOITJY-OCQVIUQYSA-N. The full InChI is InChI=1S/C58H79N9O9S/c1-34-31-74-51(34)52(68)61-48-50(65-29-41(30-65)72-8)53-60-45(32-77-53)37-9-12-46-42(21-37)44(26-56(3,4)33-75-55(70)58-23-36(24-58)28-67(62-58)54(48)69)49(66(46)18-20-73-40-13-19-76-57(5,6)25-40)43-22-39(27-59-47(43)35(2)71-7)64-16-14-63(15-17-64)38-10-11-38/h9,12,21-22,27,32,34-36,38,40-41,48,50-51,62H,10-11,13-20,23-26,28-31,33H2,1-8H3,(H,61,68)/t34-,35-,36?,40-,48-,50-,51-,58?/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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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 1078.39 g/mol, XLogP of 6.31, 13 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]-6-(3-methoxyazetidin-1-yl)-17,17-dimethyl-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 176750254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).