(4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C49H67N9O7S — CID 170087751

About (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 170087751) has the molecular formula C49H67N9O7S and a molecular weight of 926.20 g/mol. Its IUPAC name is (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

• Compound Name: (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
• PubChem CID: 170087751
• Molecular Formula: C49H67N9O7S
• Molecular Weight: 926.20 g/mol
• Exact Mass: 925.49
• IUPAC Name: (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1C[C@@H]3[C@@H](C1)OCCN3C)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1
• InChI: InChI=1S/C49H67N9O7S/c1-10-57-38-15-14-32-21-34(38)35(44(57)33-13-11-17-50-42(33)31(4)63-9)23-48(5,6)28-64-29-49(27-59)16-12-18-58(53-49)46(61)36(22-41-51-37(32)26-66-41)52-45(60)43(30(2)3)55(8)47(62)56-24-39-40(25-56)65-20-19-54(39)7/h11,13-15,17,21,26-27,30-31,36,39-40,43,53H,10,12,16,18-20,22-25,28-29H2,1-9H3,(H,52,60)/t31-,36-,39+,40+,43-,49-/m0/s1
• InChIKey: DQKKQBWFONFBDW-NMRJEUJQSA-N
• XLogP: 5.34
• TPSA: 163.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.20
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?

The IUPAC name of (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 170087751) is (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

What is the SMILES notation for (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?

The canonical SMILES for (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1C[C@@H]3[C@@H](C1)OCCN3C)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1.

What is the InChIKey of (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?

The InChIKey is DQKKQBWFONFBDW-NMRJEUJQSA-N. The full InChI is InChI=1S/C49H67N9O7S/c1-10-57-38-15-14-32-21-34(38)35(44(57)33-13-11-17-50-42(33)31(4)63-9)23-48(5,6)28-64-29-49(27-59)16-12-18-58(53-49)46(61)36(22-41-51-37(32)26-66-41)52-45(60)43(30(2)3)55(8)47(62)56-24-39-40(25-56)65-20-19-54(39)7/h11,13-15,17,21,26-27,30-31,36,39-40,43,53H,10,12,16,18-20,22-25,28-29H2,1-9H3,(H,52,60)/t31-,36-,39+,40+,43-,49-/m0/s1.

What are the key properties of (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?

(4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 926.20 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aR)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8-oxo-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,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 170087751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).