(4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide

C51H67N9O7S — CID 170048536

About (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide

(4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 170048536) has the molecular formula C51H67N9O7S and a molecular weight of 950.22 g/mol. Its IUPAC name is (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide
• PubChem CID: 170048536
• Molecular Formula: C51H67N9O7S
• Molecular Weight: 950.22 g/mol
• Exact Mass: 949.49
• IUPAC Name: (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H]2CN(C(=O)N(C)[C@H](C(=O)N[C@H]3Cc4nc(cs4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)C4CCCN(N4)C3=O)C(C)C)C[C@@H]21
• InChI: InChI=1S/C51H67N9O7S/c1-10-43(61)59-21-13-15-33-26-57(27-41(33)59)50(65)56(8)45(30(3)4)47(62)54-38-24-42-53-39(28-68-42)32-18-19-40-35(23-32)36(46(58(40)11-2)34-16-12-20-52-44(34)31(5)66-9)25-51(6,7)29-67-49(64)37-17-14-22-60(55-37)48(38)63/h10,12,16,18-20,23,28,30-31,33,37-38,41,45,55H,1,11,13-15,17,21-22,24-27,29H2,2-9H3,(H,54,62)/t31-,33+,37?,38-,41-,45-/m0/s1
• InChIKey: QSFSNLGMWZFHQO-ILUGJGDWSA-N
• XLogP: 6.39
• TPSA: 171.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.22
LogP ≤ 5	6.39
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 (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide?

The IUPAC name of (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide (CID 170048536) is (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide.

What is the SMILES notation for (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide?

The canonical SMILES for (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide is C=CC(=O)N1CCC[C@@H]2CN(C(=O)N(C)[C@H](C(=O)N[C@H]3Cc4nc(cs4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)C4CCCN(N4)C3=O)C(C)C)C[C@@H]21.

What is the InChIKey of (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide?

The InChIKey is QSFSNLGMWZFHQO-ILUGJGDWSA-N. The full InChI is InChI=1S/C51H67N9O7S/c1-10-43(61)59-21-13-15-33-26-57(27-41(33)59)50(65)56(8)45(30(3)4)47(62)54-38-24-42-53-39(28-68-42)32-18-19-40-35(23-32)36(46(58(40)11-2)34-16-12-20-52-44(34)31(5)66-9)25-51(6,7)29-67-49(64)37-17-14-22-60(55-37)48(38)63/h10,12,16,18-20,23,28,30-31,33,37-38,41,45,55H,1,11,13-15,17,21-22,24-27,29H2,2-9H3,(H,54,62)/t31-,33+,37?,38-,41-,45-/m0/s1.

What are the key properties of (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide?

(4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 950.22 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aR)-N-[(2S)-1-[[(7S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 170048536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).