acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide

C168H232IN25O25S2 — CID 161011694

About acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide

acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide (PubChem CID 161011694) has the molecular formula C168H232IN25O25S2 and a molecular weight of 3192.89 g/mol. Its IUPAC name is acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide.

Molecular Properties

• Compound Name: acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide
• PubChem CID: 161011694
• Molecular Formula: C168H232IN25O25S2
• Molecular Weight: 3192.89 g/mol
• Exact Mass: 3190.61
• IUPAC Name: acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide
• SMILES: C.C1CCOC1.CC#N.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]1N[C@@H]1C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1[C@@H](C3CC3)N1[S+]([O-])C(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CNC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.C[S+]([O-])N1[C@H](C2CC2)[C@@H]1C(=O)O.I
• InChI: InChI=1S/C56H76N8O8S.C52H68N8O7.C46H61N7O6.C7H11NO3S.C4H8O.C2H3N.CH4.HI/c1-13-62-44-21-20-36-28-40(44)41(49(62)39-16-14-22-57-46(39)32(2)3)29-56(9,10)31-72-54(70)42-17-15-23-63(59-42)52(68)43(26-34-24-37(36)27-38(65)25-34)58-51(67)47(33(4)5)61(12)45(66)30-60(11)53(69)50-48(35-18-19-35)64(50)73(71)55(6,7)8;1-10-59-41-18-17-33-25-37(41)38(47(59)36-13-11-19-53-43(36)29(2)3)26-52(6,7)28-67-51(66)39-14-12-20-60(56-39)49(64)40(23-31-21-34(33)24-35(61)22-31)54-48(63)46(30(4)5)58(9)42(62)27-57(8)50(65)45-44(55-45)32-15-16-32;1-10-52-38-16-15-30-23-34(38)35(42(52)33-13-11-17-48-40(33)27(2)3)24-46(6,7)26-59-45(58)36-14-12-18-53(50-36)44(57)37(21-29-19-31(30)22-32(54)20-29)49-43(56)41(28(4)5)51(9)39(55)25-47-8;1-12(11)8-5(4-2-3-4)6(8)7(9)10;1-2-4-5-3-1;1-2-3;;/h14,16,20-22,24-25,27-28,32-33,35,42-43,47-48,50,59,65H,13,15,17-19,23,26,29-31H2,1-12H3,(H,58,67);11,13,17-19,21-22,24-25,29-30,32,39-40,44-46,55-56,61H,10,12,14-16,20,23,26-28H2,1-9H3,(H,54,63);11,13,15-17,19-20,22-23,27-28,36-37,41,47,50,54H,10,12,14,18,21,24-26H2,1-9H3,(H,49,56);4-6H,2-3H2,1H3,(H,9,10);1-4H2;1H3;1H4;1H/t42-,43-,47-,48+,50+,64?,73?;39-,40-,44+,45+,46-;36-,37-,41-;5-,6-,8?,12?;;;;/m0001..../s1
• InChIKey: SAHNYTSCYDEBCL-DXNNBJRHSA-N
• XLogP: 20.27
• TPSA: 635.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 35
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3192.89
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide?

The IUPAC name of acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide (CID 161011694) is acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide.

What is the SMILES notation for acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide?

The canonical SMILES for acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide is C.C1CCOC1.CC#N.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]1N[C@@H]1C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1[C@@H](C3CC3)N1[S+]([O-])C(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CNC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.C[S+]([O-])N1[C@H](C2CC2)[C@@H]1C(=O)O.I.

What is the InChIKey of acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide?

The InChIKey is SAHNYTSCYDEBCL-DXNNBJRHSA-N. The full InChI is InChI=1S/C56H76N8O8S.C52H68N8O7.C46H61N7O6.C7H11NO3S.C4H8O.C2H3N.CH4.HI/c1-13-62-44-21-20-36-28-40(44)41(49(62)39-16-14-22-57-46(39)32(2)3)29-56(9,10)31-72-54(70)42-17-15-23-63(59-42)52(68)43(26-34-24-37(36)27-38(65)25-34)58-51(67)47(33(4)5)61(12)45(66)30-60(11)53(69)50-48(35-18-19-35)64(50)73(71)55(6,7)8;1-10-59-41-18-17-33-25-37(41)38(47(59)36-13-11-19-53-43(36)29(2)3)26-52(6,7)28-67-51(66)39-14-12-20-60(56-39)49(64)40(23-31-21-34(33)24-35(61)22-31)54-48(63)46(30(4)5)58(9)42(62)27-57(8)50(65)45-44(55-45)32-15-16-32;1-10-52-38-16-15-30-23-34(38)35(42(52)33-13-11-17-48-40(33)27(2)3)24-46(6,7)26-59-45(58)36-14-12-18-53(50-36)44(57)37(21-29-19-31(30)22-32(54)20-29)49-43(56)41(28(4)5)51(9)39(55)25-47-8;1-12(11)8-5(4-2-3-4)6(8)7(9)10;1-2-4-5-3-1;1-2-3;;/h14,16,20-22,24-25,27-28,32-33,35,42-43,47-48,50,59,65H,13,15,17-19,23,26,29-31H2,1-12H3,(H,58,67);11,13,17-19,21-22,24-25,29-30,32,39-40,44-46,55-56,61H,10,12,14-16,20,23,26-28H2,1-9H3,(H,54,63);11,13,15-17,19-20,22-23,27-28,36-37,41,47,50,54H,10,12,14,18,21,24-26H2,1-9H3,(H,49,56);4-6H,2-3H2,1H3,(H,9,10);1-4H2;1H3;1H4;1H/t42-,43-,47-,48+,50+,64?,73?;39-,40-,44+,45+,46-;36-,37-,41-;5-,6-,8?,12?;;;;/m0001..../s1.

What are the key properties of acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide?

acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide has a molecular weight of 3192.89 g/mol, XLogP of 20.27, 35 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;tert-butyl-[(2R,3R)-2-cyclopropyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-oxidosulfanium;[(2R,3R)-2-carboxy-3-cyclopropylaziridin-1-yl]-methyl-oxidosulfanium;(2R,3R)-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide is sourced from PubChem (CID 161011694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).