3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide

C50H66F4N10O7S — CID 170733709

About 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide

3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide (PubChem CID 170733709) has the molecular formula C50H66F4N10O7S and a molecular weight of 1027.20 g/mol. Its IUPAC name is 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide
• PubChem CID: 170733709
• Molecular Formula: C50H66F4N10O7S
• Molecular Weight: 1027.20 g/mol
• Exact Mass: 1026.48
• IUPAC Name: 3-(dimethylamino)-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]-N-methylazetidine-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)N1CC(N(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H66F4N10O7S/c1-28(2)43(60(8)48(68)62-23-31(24-62)59(6)7)45(65)57-38-20-41-56-39(25-72-41)33-18-32-35(21-49(4,5)27-71-47(67)37-11-10-12-64(58-37)46(38)66)44(63(26-50(52,53)54)40(32)19-36(33)51)34-17-30(61-13-15-70-16-14-61)22-55-42(34)29(3)69-9/h17-19,22,25,28-29,31,37-38,43,58H,10-16,20-21,23-24,26-27H2,1-9H3,(H,57,65)/t29-,37-,38-,43-/m0/s1
• InChIKey: AJARTSGCXNTWEJ-WGBCLMBDSA-N
• XLogP: 6.04
• TPSA: 166.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.20
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide?

The IUPAC name of 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide (CID 170733709) is 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide.

What is the SMILES notation for 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide?

The canonical SMILES for 3-(dimethylamino)-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]-N-methylazetidine-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)N1CC(N(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide?

The InChIKey is AJARTSGCXNTWEJ-WGBCLMBDSA-N. The full InChI is InChI=1S/C50H66F4N10O7S/c1-28(2)43(60(8)48(68)62-23-31(24-62)59(6)7)45(65)57-38-20-41-56-39(25-72-41)33-18-32-35(21-49(4,5)27-71-47(67)37-11-10-12-64(58-37)46(38)66)44(63(26-50(52,53)54)40(32)19-36(33)51)34-17-30(61-13-15-70-16-14-61)22-55-42(34)29(3)69-9/h17-19,22,25,28-29,31,37-38,43,58H,10-16,20-21,23-24,26-27H2,1-9H3,(H,57,65)/t29-,37-,38-,43-/m0/s1.

What are the key properties of 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide?

3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide has a molecular weight of 1027.20 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-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]-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 170733709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).