(2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide

C42H54N8O6S — CID 164726329

About (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide

(2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide (PubChem CID 164726329) has the molecular formula C42H54N8O6S and a molecular weight of 799.01 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide
• PubChem CID: 164726329
• Molecular Formula: C42H54N8O6S
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.39
• IUPAC Name: (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1CN(C(C)=O)CCN1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C42H54N8O6S/c1-8-49-34-14-13-27-19-29(34)30(38(49)28-11-9-15-43-37(28)25(2)55-7)21-42(4,5)24-56-41(54)31-12-10-16-50(46-31)40(53)32(20-36-44-33(27)23-57-36)45-39(52)35-22-48(26(3)51)18-17-47(35)6/h9,11,13-15,19,23,25,31-32,35,46H,8,10,12,16-18,20-22,24H2,1-7H3,(H,45,52)/t25-,31-,32-,35+/m0/s1
• InChIKey: IIYJETQADIIRHR-YDUBIXEISA-N
• XLogP: 4.36
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide?

The IUPAC name of (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide (CID 164726329) is (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide.

What is the SMILES notation for (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide?

The canonical SMILES for (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1CN(C(C)=O)CCN1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide?

The InChIKey is IIYJETQADIIRHR-YDUBIXEISA-N. The full InChI is InChI=1S/C42H54N8O6S/c1-8-49-34-14-13-27-19-29(34)30(38(49)28-11-9-15-43-37(28)25(2)55-7)21-42(4,5)24-56-41(54)31-12-10-16-50(46-31)40(53)32(20-36-44-33(27)23-57-36)45-39(52)35-22-48(26(3)51)18-17-47(35)6/h9,11,13-15,19,23,25,31-32,35,46H,8,10,12,16-18,20-22,24H2,1-7H3,(H,45,52)/t25-,31-,32-,35+/m0/s1.

What are the key properties of (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide?

(2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide has a molecular weight of 799.01 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-acetyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-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]-1-methylpiperazine-2-carboxamide is sourced from PubChem (CID 164726329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).