(3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide

C47H58F3N9O8 — CID 160507165

About (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 160507165) has the molecular formula C47H58F3N9O8 and a molecular weight of 934.03 g/mol. Its IUPAC name is (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 160507165
• Molecular Formula: C47H58F3N9O8
• Molecular Weight: 934.03 g/mol
• Exact Mass: 933.44
• IUPAC Name: (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nnc(o3)-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/C47H58F3N9O8/c1-9-37(60)57-19-16-29(23-57)43(62)56(7)39(26(2)3)41(61)52-34-21-36-53-54-42(67-36)28-14-15-35-31(20-28)32(22-46(5,6)25-66-45(64)33-13-11-18-59(55-33)44(34)63)40(58(35)24-47(48,49)50)30-12-10-17-51-38(30)27(4)65-8/h9-10,12,14-15,17,20,26-27,29,33-34,39,55H,1,11,13,16,18-19,21-25H2,2-8H3,(H,52,61)/t27-,29-,33-,34-,39-/m0/s1
• InChIKey: QSOIEHZDAXLITO-DJSMITJNSA-N
• XLogP: 5.19
• TPSA: 194.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.03
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 160507165) is (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nnc(o3)-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 (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is QSOIEHZDAXLITO-DJSMITJNSA-N. The full InChI is InChI=1S/C47H58F3N9O8/c1-9-37(60)57-19-16-29(23-57)43(62)56(7)39(26(2)3)41(61)52-34-21-36-53-54-42(67-36)28-14-15-35-31(20-28)32(22-46(5,6)25-66-45(64)33-13-11-18-59(55-33)44(34)63)40(58(35)24-47(48,49)50)30-12-10-17-51-38(30)27(4)65-8/h9-10,12,14-15,17,20,26-27,29,33-34,39,55H,1,11,13,16,18-19,21-25H2,2-8H3,(H,52,61)/t27-,29-,33-,34-,39-/m0/s1.

What are the key properties of (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 934.03 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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-3,4,9,21,27-pentazapentacyclo[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-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 160507165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).