(2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide

C52H67N9O7S — CID 178173078

About (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide

(2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide (PubChem CID 178173078) has the molecular formula C52H67N9O7S and a molecular weight of 962.23 g/mol. Its IUPAC name is (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide
• PubChem CID: 178173078
• Molecular Formula: C52H67N9O7S
• Molecular Weight: 962.23 g/mol
• Exact Mass: 961.49
• IUPAC Name: (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide
• SMILES: CCn1c(-c2cc(C#CCN3CCN(C)CC3)cnc2[C@@H](C)OC)c2c3cc(ccc31)-c1csc(n1)[C@@H](N1CCOCC1)[C@@H](NC(=O)[C@H]1OC[C@@H]1C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C52H67N9O7S/c1-8-60-41-12-11-34-25-37(41)39(45(60)38-22-33(27-53-42(38)32(3)65-7)10-9-13-58-16-14-57(6)15-17-58)26-52(4,5)30-68-51(64)43-35-23-36(24-35)61(56-43)50(63)44(55-48(62)47-31(2)28-67-47)46(49-54-40(34)29-69-49)59-18-20-66-21-19-59/h11-12,22,25,27,29,31-32,35-36,43-44,46-47,56H,8,13-21,23-24,26,28,30H2,1-7H3,(H,55,62)/t31-,32+,35?,36?,43-,44+,46-,47-/m0/s1
• InChIKey: IEBCTDROIUZLMO-LBEWLHHXSA-N
• XLogP: 4.67
• TPSA: 155.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.23
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide?

The IUPAC name of (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide (CID 178173078) is (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide is CCn1c(-c2cc(C#CCN3CCN(C)CC3)cnc2[C@@H](C)OC)c2c3cc(ccc31)-c1csc(n1)[C@@H](N1CCOCC1)[C@@H](NC(=O)[C@H]1OC[C@@H]1C)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide?

The InChIKey is IEBCTDROIUZLMO-LBEWLHHXSA-N. The full InChI is InChI=1S/C52H67N9O7S/c1-8-60-41-12-11-34-25-37(41)39(45(60)38-22-33(27-53-42(38)32(3)65-7)10-9-13-58-16-14-57(6)15-17-58)26-52(4,5)30-68-51(64)43-35-23-36(24-35)61(56-43)50(63)44(55-48(62)47-31(2)28-67-47)46(49-54-40(34)29-69-49)59-18-20-66-21-19-59/h11-12,22,25,27,29,31-32,35-36,43-44,46-47,56H,8,13-21,23-24,26,28,30H2,1-7H3,(H,55,62)/t31-,32+,35?,36?,43-,44+,46-,47-/m0/s1.

What are the key properties of (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide?

(2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide has a molecular weight of 962.23 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(6S,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-methyloxetane-2-carboxamide is sourced from PubChem (CID 178173078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).