(3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide

C51H67F4N9O8S — CID 174181830

About (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide

(3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide (PubChem CID 174181830) has the molecular formula C51H67F4N9O8S and a molecular weight of 1042.21 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide
• PubChem CID: 174181830
• Molecular Formula: C51H67F4N9O8S
• Molecular Weight: 1042.21 g/mol
• Exact Mass: 1041.48
• IUPAC Name: (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCOCC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC[C@@](C)(O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H67F4N9O8S/c1-29(2)43(60(7)48(68)62-13-10-12-50(6,69)26-62)45(65)58-38-22-41-57-39(25-73-41)33-20-32-35(23-49(4,5)28-72-47(67)37-11-9-14-64(59-37)46(38)66)44(63(27-51(53,54)55)40(32)21-36(33)52)34-19-31(61-15-17-71-18-16-61)24-56-42(34)30(3)70-8/h19-21,24-25,29-30,37-38,43,59,69H,9-18,22-23,26-28H2,1-8H3,(H,58,65)/t30-,37-,38-,43-,50+/m0/s1
• InChIKey: KTQHSQHWLBJSCH-HBPVHQRYSA-N
• XLogP: 6.64
• TPSA: 183.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.21
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide?

The IUPAC name of (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide (CID 174181830) is (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide?

The canonical SMILES for (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide is CO[C@@H](C)c1ncc(N2CCOCC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC[C@@](C)(O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide?

The InChIKey is KTQHSQHWLBJSCH-HBPVHQRYSA-N. The full InChI is InChI=1S/C51H67F4N9O8S/c1-29(2)43(60(7)48(68)62-13-10-12-50(6,69)26-62)45(65)58-38-22-41-57-39(25-73-41)33-20-32-35(23-49(4,5)28-72-47(67)37-11-9-14-64(59-37)46(38)66)44(63(27-51(53,54)55)40(32)21-36(33)52)34-19-31(61-15-17-71-18-16-61)24-56-42(34)30(3)70-8/h19-21,24-25,29-30,37-38,43,59,69H,9-18,22-23,26-28H2,1-8H3,(H,58,65)/t30-,37-,38-,43-,50+/m0/s1.

What are the key properties of (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide?

(3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide has a molecular weight of 1042.21 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-N,3-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 174181830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).