(2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide

C46H61N9O6S — CID 158191222

About (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide

(2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 158191222) has the molecular formula C46H61N9O6S and a molecular weight of 868.12 g/mol. Its IUPAC name is (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 158191222
• Molecular Formula: C46H61N9O6S
• Molecular Weight: 868.12 g/mol
• Exact Mass: 867.45
• IUPAC Name: (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CCN(C3CN(C)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C46H61N9O6S/c1-9-52-37-15-14-29-20-32(37)33(41(52)31-12-10-16-47-39(31)28(4)60-8)22-46(5,6)26-61-44(58)34-13-11-17-55(50-34)43(57)35(21-38-48-36(29)25-62-38)49-42(56)40(27(2)3)54-19-18-53(45(54)59)30-23-51(7)24-30/h10,12,14-16,20,25,27-28,30,34-35,40,50H,9,11,13,17-19,21-24,26H2,1-8H3,(H,49,56)/t28-,34-,35-,40-/m0/s1
• InChIKey: FZTUNZNDUISISJ-OMCDVKQGSA-N
• XLogP: 5.28
• TPSA: 154.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.12
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide (CID 158191222) is (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide?

The canonical SMILES for (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CCN(C3CN(C)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide?

The InChIKey is FZTUNZNDUISISJ-OMCDVKQGSA-N. The full InChI is InChI=1S/C46H61N9O6S/c1-9-52-37-15-14-29-20-32(37)33(41(52)31-12-10-16-47-39(31)28(4)60-8)22-46(5,6)26-61-44(58)34-13-11-17-55(50-34)43(57)35(21-38-48-36(29)25-62-38)49-42(56)40(27(2)3)54-19-18-53(45(54)59)30-23-51(7)24-30/h10,12,14-16,20,25,27-28,30,34-35,40,50H,9,11,13,17-19,21-24,26H2,1-8H3,(H,49,56)/t28-,34-,35-,40-/m0/s1.

What are the key properties of (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide?

(2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 868.12 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-3-methyl-2-[3-(1-methylazetidin-3-yl)-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 158191222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).