N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide

C46H62N8O8S2 — CID 170086979

About N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide

N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide (PubChem CID 170086979) has the molecular formula C46H62N8O8S2 and a molecular weight of 919.18 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide
• PubChem CID: 170086979
• Molecular Formula: C46H62N8O8S2
• Molecular Weight: 919.18 g/mol
• Exact Mass: 918.41
• IUPAC Name: N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-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(S(C)(=O)=O)C1)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1
• InChI: InChI=1S/C46H62N8O8S2/c1-10-53-37-15-14-30-19-33(37)34(41(53)32-13-11-17-47-39(32)29(4)61-8)21-45(5,6)26-62-27-46(25-55)16-12-18-54(50-46)43(57)35(20-38-48-36(30)24-63-38)49-42(56)40(28(2)3)51(7)44(58)52-22-31(23-52)64(9,59)60/h11,13-15,17,19,24-25,28-29,31,35,40,50H,10,12,16,18,20-23,26-27H2,1-9H3,(H,49,56)/t29-,35-,40-,46-/m0/s1
• InChIKey: MWRQUIGQUJRABB-NUXQQRAISA-N
• XLogP: 5.05
• TPSA: 185.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.18
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide (CID 170086979) is N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-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(S(C)(=O)=O)C1)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1.

What is the InChIKey of N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide?

The InChIKey is MWRQUIGQUJRABB-NUXQQRAISA-N. The full InChI is InChI=1S/C46H62N8O8S2/c1-10-53-37-15-14-30-19-33(37)34(41(53)32-13-11-17-47-39(32)29(4)61-8)21-45(5,6)26-62-27-46(25-55)16-12-18-54(50-46)43(57)35(20-38-48-36(30)24-63-38)49-42(56)40(28(2)3)51(7)44(58)52-22-31(23-52)64(9,59)60/h11,13-15,17,19,24-25,28-29,31,35,40,50H,10,12,16,18,20-23,26-27H2,1-9H3,(H,49,56)/t29-,35-,40-,46-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide?

N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide has a molecular weight of 919.18 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-methylsulfonylazetidine-1-carboxamide is sourced from PubChem (CID 170086979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).