N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C50H61F3N12O9 — CID 176947198

About N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 176947198) has the molecular formula C50H61F3N12O9 and a molecular weight of 1031.11 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• PubChem CID: 176947198
• Molecular Formula: C50H61F3N12O9
• Molecular Weight: 1031.11 g/mol
• Exact Mass: 1030.46
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cnc(o1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC3CCC(C1)N3C(=O)n1cnc(=O)[nH]1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H61F3N12O9/c1-27(2)41(60(6)47(70)61-22-30-13-14-31(23-61)65(30)48(71)64-26-56-46(69)59-64)43(66)57-36-19-39-55-21-38(74-39)29-12-15-37-33(18-29)34(20-49(4,5)25-73-45(68)35-11-9-17-63(58-35)44(36)67)42(62(37)24-50(51,52)53)32-10-8-16-54-40(32)28(3)72-7/h8,10,12,15-16,18,21,26-28,30-31,35-36,41,58H,9,11,13-14,17,19-20,22-25H2,1-7H3,(H,57,66)(H,59,69)/t28-,30?,31?,35-,36-,41-/m0/s1
• InChIKey: FRQXHFSHDIVDCL-LIABMZJXSA-N
• XLogP: 5.05
• TPSA: 235.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.11
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 176947198) is N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cnc(o1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC3CCC(C1)N3C(=O)n1cnc(=O)[nH]1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The InChIKey is FRQXHFSHDIVDCL-LIABMZJXSA-N. The full InChI is InChI=1S/C50H61F3N12O9/c1-27(2)41(60(6)47(70)61-22-30-13-14-31(23-61)65(30)48(71)64-26-56-46(69)59-64)43(66)57-36-19-39-55-21-38(74-39)29-12-15-37-33(18-29)34(20-49(4,5)25-73-45(68)35-11-9-17-63(58-35)44(36)67)42(62(37)24-50(51,52)53)32-10-8-16-54-40(32)28(3)72-7/h8,10,12,15-16,18,21,26-28,30-31,35-36,41,58H,9,11,13-14,17,19-20,22-25H2,1-7H3,(H,57,66)(H,59,69)/t28-,30?,31?,35-,36-,41-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 1031.11 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15,28-dioxa-4,9,21,27-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,4,19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-8-(5-oxo-1H-1,2,4-triazole-2-carbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 176947198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).