(2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide

C60H77N9O9S — CID 178173458

About (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide

(2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide (PubChem CID 178173458) has the molecular formula C60H77N9O9S and a molecular weight of 1100.40 g/mol. Its IUPAC name is (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide
• PubChem CID: 178173458
• Molecular Formula: C60H77N9O9S
• Molecular Weight: 1100.40 g/mol
• Exact Mass: 1099.56
• IUPAC Name: (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide
• SMILES: COC(C)c1ncc(C#CCN2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)C(N1CC3(COC3)C1)C(NC(=O)C1OCC1C)C(=O)N1NC(C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C60H77N9O9S/c1-36-29-77-54(36)55(70)63-51-53(67-31-60(32-67)34-75-35-60)56-62-47(30-79-56)39-8-11-48-44(26-39)46(27-59(3,4)33-78-58(72)50-40-24-42(25-40)69(64-50)57(51)71)52(68(48)19-22-76-43-12-20-74-21-13-43)45-23-38(28-61-49(45)37(2)73-5)7-6-14-65-15-17-66(18-16-65)41-9-10-41/h8,11,23,26,28,30,36-37,40-43,50-51,53-54,64H,9-10,12-22,24-25,27,29,31-35H2,1-5H3,(H,63,70)
• InChIKey: JHJPQJHAUASGLC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 174.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.40
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide?

The IUPAC name of (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide (CID 178173458) is (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide is COC(C)c1ncc(C#CCN2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)C(N1CC3(COC3)C1)C(NC(=O)C1OCC1C)C(=O)N1NC(C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide?

The InChIKey is JHJPQJHAUASGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H77N9O9S/c1-36-29-77-54(36)55(70)63-51-53(67-31-60(32-67)34-75-35-60)56-62-47(30-79-56)39-8-11-48-44(26-39)46(27-59(3,4)33-78-58(72)50-40-24-42(25-40)69(64-50)57(51)71)52(68(48)19-22-76-43-12-20-74-21-13-43)45-23-38(28-61-49(45)37(2)73-5)7-6-14-65-15-17-66(18-16-65)41-9-10-41/h8,11,23,26,28,30,36-37,40-43,50-51,53-54,64H,9-10,12-22,24-25,27,29,31-35H2,1-5H3,(H,63,70).

What are the key properties of (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide?

(2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide has a molecular weight of 1100.40 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(7S,13S)-20-[5-[3-(4-cyclopropylpiperazin-1-yl)prop-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-methyloxetane-2-carboxamide is sourced from PubChem (CID 178173458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).