N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide

C45H61N9O6S — CID 158503791

About N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide

N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (PubChem CID 158503791) has the molecular formula C45H61N9O6S and a molecular weight of 856.11 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide
• PubChem CID: 158503791
• Molecular Formula: C45H61N9O6S
• Molecular Weight: 856.11 g/mol
• Exact Mass: 855.45
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide
• 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)N1CC(OC)C1)C(=O)N1CCC[C@H](N1)C(=O)NCC(C)(C)C2
• InChI: InChI=1S/C45H61N9O6S/c1-10-53-36-16-15-28-19-31(36)32(40(53)30-13-11-17-46-38(30)27(4)59-8)21-45(5,6)25-47-41(55)33-14-12-18-54(50-33)43(57)34(20-37-48-35(28)24-61-37)49-42(56)39(26(2)3)51(7)44(58)52-22-29(23-52)60-9/h11,13,15-17,19,24,26-27,29,33-34,39,50H,10,12,14,18,20-23,25H2,1-9H3,(H,47,55)(H,49,56)/t27-,33-,34-,39-/m0/s1
• InChIKey: HKFLRKGYUMGLFG-ZAVRPZOSSA-N
• XLogP: 5.18
• TPSA: 163.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.11
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (CID 158503791) is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide 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)N1CC(OC)C1)C(=O)N1CCC[C@H](N1)C(=O)NCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

The InChIKey is HKFLRKGYUMGLFG-ZAVRPZOSSA-N. The full InChI is InChI=1S/C45H61N9O6S/c1-10-53-36-16-15-28-19-31(36)32(40(53)30-13-11-17-46-38(30)27(4)59-8)21-45(5,6)25-47-41(55)33-14-12-18-54(50-33)43(57)34(20-37-48-35(28)24-61-37)49-42(56)39(26(2)3)51(7)44(58)52-22-29(23-52)60-9/h11,13,15-17,19,24,26-27,29,33-34,39,50H,10,12,14,18,20-23,25H2,1-9H3,(H,47,55)(H,49,56)/t27-,33-,34-,39-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide has a molecular weight of 856.11 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-4-thia-9,15,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 158503791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).