(2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide

C56H75N9O9S — CID 176750308

About (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide

(2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide (PubChem CID 176750308) has the molecular formula C56H75N9O9S and a molecular weight of 1050.34 g/mol. Its IUPAC name is (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide
• PubChem CID: 176750308
• Molecular Formula: C56H75N9O9S
• Molecular Weight: 1050.34 g/mol
• Exact Mass: 1049.54
• IUPAC Name: (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CC3(COC3)C1)[C@H](NC(=O)[C@H]1C[C@@H](C)O1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C56H75N9O9S/c1-34-23-46(74-34)51(66)59-48-50(63-29-56(30-63)32-71-33-56)52-58-44(28-75-52)36-8-11-45-40(24-36)42(26-55(3,4)31-73-54(68)43-7-6-14-65(60-43)53(48)67)49(64(45)19-22-72-39-12-20-70-21-13-39)41-25-38(27-57-47(41)35(2)69-5)62-17-15-61(16-18-62)37-9-10-37/h8,11,24-25,27-28,34-35,37,39,43,46,48,50,60H,6-7,9-10,12-23,26,29-33H2,1-5H3,(H,59,66)/t34-,35+,43+,46-,48+,50+/m1/s1
• InChIKey: XZUAFSDPLBKWQA-QDBVFYHWSA-N
• XLogP: 5.67
• TPSA: 174.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.34
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide?

The IUPAC name of (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide (CID 176750308) is (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide?

The canonical SMILES for (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CC3(COC3)C1)[C@H](NC(=O)[C@H]1C[C@@H](C)O1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide?

The InChIKey is XZUAFSDPLBKWQA-QDBVFYHWSA-N. The full InChI is InChI=1S/C56H75N9O9S/c1-34-23-46(74-34)51(66)59-48-50(63-29-56(30-63)32-71-33-56)52-58-44(28-75-52)36-8-11-45-40(24-36)42(26-55(3,4)31-73-54(68)43-7-6-14-65(60-43)53(48)67)49(64(45)19-22-72-39-12-20-70-21-13-39)41-25-38(27-57-47(41)35(2)69-5)62-17-15-61(16-18-62)37-9-10-37/h8,11,24-25,27-28,34-35,37,39,43,46,48,50,60H,6-7,9-10,12-23,26,29-33H2,1-5H3,(H,59,66)/t34-,35+,43+,46-,48+,50+/m1/s1.

What are the key properties of (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide?

(2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide has a molecular weight of 1050.34 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-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-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-4-methyloxetane-2-carboxamide is sourced from PubChem (CID 176750308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).