(2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide

C47H62F3N7O8 — CID 170075359

About (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide

(2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide (PubChem CID 170075359) has the molecular formula C47H62F3N7O8 and a molecular weight of 910.05 g/mol. Its IUPAC name is (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide
• PubChem CID: 170075359
• Molecular Formula: C47H62F3N7O8
• Molecular Weight: 910.05 g/mol
• Exact Mass: 909.46
• IUPAC Name: (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide
• SMILES: C=CC(=O)N1CC(OC[C@H](C(=O)N[C@H]2C[C@H]3CN(CCO3)c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C47H62F3N7O8/c1-8-40(58)55-23-32(24-55)64-25-36(28(2)3)43(59)52-38-20-31-22-54(17-18-63-31)30-13-14-39-34(19-30)35(21-46(5,6)27-65-45(61)37-12-10-16-57(53-37)44(38)60)42(56(39)26-47(48,49)50)33-11-9-15-51-41(33)29(4)62-7/h8-9,11,13-15,19,28-29,31-32,36-38,53H,1,10,12,16-18,20-27H2,2-7H3,(H,52,59)/t29-,31-,36-,37-,38-/m0/s1
• InChIKey: OJVWBNLISQJUOU-DFTKCVGKSA-N
• XLogP: 5.36
• TPSA: 156.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.05
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide?

The IUPAC name of (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide (CID 170075359) is (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide.

What is the SMILES notation for (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide?

The canonical SMILES for (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide is C=CC(=O)N1CC(OC[C@H](C(=O)N[C@H]2C[C@H]3CN(CCO3)c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide?

The InChIKey is OJVWBNLISQJUOU-DFTKCVGKSA-N. The full InChI is InChI=1S/C47H62F3N7O8/c1-8-40(58)55-23-32(24-55)64-25-36(28(2)3)43(59)52-38-20-31-22-54(17-18-63-31)30-13-14-39-34(19-30)35(21-46(5,6)27-65-45(61)37-12-10-16-57(53-37)44(38)60)42(56(39)26-47(48,49)50)33-11-9-15-51-41(33)29(4)62-7/h8-9,11,13-15,19,28-29,31-32,36-38,53H,1,10,12,16-18,20-27H2,2-7H3,(H,52,59)/t29-,31-,36-,37-,38-/m0/s1.

What are the key properties of (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide?

(2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide has a molecular weight of 910.05 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(6S,8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]butanamide is sourced from PubChem (CID 170075359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).