(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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]butanamide

C46H64N8O6S — CID 160970351

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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]butanamide (PubChem CID 160970351) has the molecular formula C46H64N8O6S and a molecular weight of 857.13 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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]butanamide
• PubChem CID: 160970351
• Molecular Formula: C46H64N8O6S
• Molecular Weight: 857.13 g/mol
• Exact Mass: 856.47
• 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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]butanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N(C)CC(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C46H64N8O6S/c1-12-53-37-18-17-30-21-32(37)33(41(53)31-15-13-19-47-39(31)29(6)59-11)23-46(7,8)26-60-44(57)34-16-14-20-54(50-34)43(56)35(22-38-48-36(30)25-61-38)49-42(55)40(28(4)5)52(10)45(58)51(9)24-27(2)3/h13,15,17-19,21,25,27-29,34-35,40,50H,12,14,16,20,22-24,26H2,1-11H3,(H,49,55)/t29-,34-,35-,40-/m0/s1
• InChIKey: DLPYERYXEYEJAW-HIDSRSDNSA-N
• XLogP: 6.87
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.13
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]butanamide (CID 160970351) 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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]butanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N(C)CC(C)C)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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]butanamide?

The InChIKey is DLPYERYXEYEJAW-HIDSRSDNSA-N. The full InChI is InChI=1S/C46H64N8O6S/c1-12-53-37-18-17-30-21-32(37)33(41(53)31-15-13-19-47-39(31)29(6)59-11)23-46(7,8)26-60-44(57)34-16-14-20-54(50-34)43(56)35(22-38-48-36(30)25-61-38)49-42(55)40(28(4)5)52(10)45(58)51(9)24-27(2)3/h13,15,17-19,21,25,27-29,34-35,40,50H,12,14,16,20,22-24,26H2,1-11H3,(H,49,55)/t29-,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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]butanamide has a molecular weight of 857.13 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]butanamide is sourced from PubChem (CID 160970351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).