(3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide

C49H67N9O6S — CID 170087740

About (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide

(3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (PubChem CID 170087740) has the molecular formula C49H67N9O6S and a molecular weight of 910.20 g/mol. Its IUPAC name is (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• PubChem CID: 170087740
• Molecular Formula: C49H67N9O6S
• Molecular Weight: 910.20 g/mol
• Exact Mass: 909.49
• IUPAC Name: (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-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)N1CC[C@H]3CN(C)C[C@H]31)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1
• InChI: InChI=1S/C49H67N9O6S/c1-10-56-39-15-14-32-21-35(39)36(44(56)34-13-11-18-50-42(34)31(4)63-9)23-48(5,6)28-64-29-49(27-59)17-12-19-58(53-49)46(61)37(22-41-51-38(32)26-65-41)52-45(60)43(30(2)3)55(8)47(62)57-20-16-33-24-54(7)25-40(33)57/h11,13-15,18,21,26-27,30-31,33,37,40,43,53H,10,12,16-17,19-20,22-25,28-29H2,1-9H3,(H,52,60)/t31-,33-,37-,40+,43-,49-/m0/s1
• InChIKey: IGNRASCXMVDXDH-MUDNIXLISA-N
• XLogP: 5.96
• TPSA: 154.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.20
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?

The IUPAC name of (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (CID 170087740) is (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide.

What is the SMILES notation for (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?

The canonical SMILES for (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-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)N1CC[C@H]3CN(C)C[C@H]31)C(=O)N1CCC[C@](C=O)(COCC(C)(C)C2)N1.

What is the InChIKey of (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?

The InChIKey is IGNRASCXMVDXDH-MUDNIXLISA-N. The full InChI is InChI=1S/C49H67N9O6S/c1-10-56-39-15-14-32-21-35(39)36(44(56)34-13-11-18-50-42(34)31(4)63-9)23-48(5,6)28-64-29-49(27-59)17-12-19-58(53-49)46(61)37(22-41-51-38(32)26-65-41)52-45(60)43(30(2)3)55(8)47(62)57-20-16-33-24-54(7)25-40(33)57/h11,13-15,18,21,26-27,30-31,33,37,40,43,53H,10,12,16-17,19-20,22-25,28-29H2,1-9H3,(H,52,60)/t31-,33-,37-,40+,43-,49-/m0/s1.

What are the key properties of (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?

(3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide has a molecular weight of 910.20 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-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,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide is sourced from PubChem (CID 170087740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).