(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane

C177H228F4N24O40P2 — CID 164958298

IUPAC(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)O)N2C1=O.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O.CCOCC.CCOCC.NC(=O)CC[C@H](N)C(=O)NC(c1ccccc1)c1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](N)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C39H41F2N6O8P.C34H45N5O7.C29H37N5O5.C23H32N2O6.C18H21N3O2.C16H26N2O6.C10H6F2NO4P.2C4H10O/c40-39(41,55-56-54)25-11-14-28-24(19-25)20-31(43-28)36(51)45-30-15-13-27(48)21-26-12-17-32(47(26)38(30)53)37(52)44-29(16-18-33(42)49)35(50)46-34(22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-34(2,3)46-33(45)37-26-16-15-24(40)20-23-14-18-27(39(23)32(26)44)31(43)36-25(17-19-28(35)41)30(42)38-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22;30-22-13-12-21(35)17-20-11-15-24(34(20)29(22)39)28(38)32-23(14-16-25(31)36)27(37)33-26(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-23(2,3)31-22(29)24-18-11-10-17(26)13-16-9-12-19(25(16)20(18)27)21(28)30-14-15-7-5-4-6-8-15;19-15(11-12-16(20)22)18(23)21-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-16(2,3)24-15(23)17-11-6-5-10(19)8-9-4-7-12(14(21)22)18(9)13(11)20;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2/h1-11,14,19-20,26-27,29-30,32,34,43,48H,12-13,15-18,21H2,(H2,42,49)(H,44,52)(H,45,51)(H,46,50);4-13,23-27,29,40H,14-20H2,1-3H3,(H2,35,41)(H,36,43)(H,37,45)(H,38,42);1-10,20-24,26,35H,11-17,30H2,(H2,31,36)(H,32,38)(H,33,37);4-8,16-19,26H,9-14H2,1-3H3,(H,24,29);1-10,15,17H,11-12,19H2,(H2,20,22)(H,21,23);9-12,19H,4-8H2,1-3H3,(H,17,23)(H,21,22);1-4,13H,(H,14,15);2*3-4H2,1-2H3/t26-,27-,29+,30+,32+;23-,24-,25+,26+,27+;20-,21-,22+,23+,24+;16-,17-,18+,19+;15-;9-,10-,11+,12+;;;/m111101.../s1
InChIKeyBLYHDRROCUXBSK-CDRKYIEYSA-N
MW3469.84 g/mol
LogP17.52
Rot. Bonds54

About (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane

(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane (PubChem CID 164958298) has the molecular formula C177H228F4N24O40P2 and a molecular weight of 3469.84 g/mol. Its IUPAC name is (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane.

Molecular Properties

Compound Name(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane
PubChem CID164958298
Molecular FormulaC177H228F4N24O40P2
Molecular Weight3469.84 g/mol
Exact Mass3467.60
IUPAC Name(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)O)N2C1=O.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O.CCOCC.CCOCC.NC(=O)CC[C@H](N)C(=O)NC(c1ccccc1)c1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](N)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C39H41F2N6O8P.C34H45N5O7.C29H37N5O5.C23H32N2O6.C18H21N3O2.C16H26N2O6.C10H6F2NO4P.2C4H10O/c40-39(41,55-56-54)25-11-14-28-24(19-25)20-31(43-28)36(51)45-30-15-13-27(48)21-26-12-17-32(47(26)38(30)53)37(52)44-29(16-18-33(42)49)35(50)46-34(22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-34(2,3)46-33(45)37-26-16-15-24(40)20-23-14-18-27(39(23)32(26)44)31(43)36-25(17-19-28(35)41)30(42)38-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22;30-22-13-12-21(35)17-20-11-15-24(34(20)29(22)39)28(38)32-23(14-16-25(31)36)27(37)33-26(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-23(2,3)31-22(29)24-18-11-10-17(26)13-16-9-12-19(25(16)20(18)27)21(28)30-14-15-7-5-4-6-8-15;19-15(11-12-16(20)22)18(23)21-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-16(2,3)24-15(23)17-11-6-5-10(19)8-9-4-7-12(14(21)22)18(9)13(11)20;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2/h1-11,14,19-20,26-27,29-30,32,34,43,48H,12-13,15-18,21H2,(H2,42,49)(H,44,52)(H,45,51)(H,46,50);4-13,23-27,29,40H,14-20H2,1-3H3,(H2,35,41)(H,36,43)(H,37,45)(H,38,42);1-10,20-24,26,35H,11-17,30H2,(H2,31,36)(H,32,38)(H,33,37);4-8,16-19,26H,9-14H2,1-3H3,(H,24,29);1-10,15,17H,11-12,19H2,(H2,20,22)(H,21,23);9-12,19H,4-8H2,1-3H3,(H,17,23)(H,21,22);1-4,13H,(H,14,15);2*3-4H2,1-2H3/t26-,27-,29+,30+,32+;23-,24-,25+,26+,27+;20-,21-,22+,23+,24+;16-,17-,18+,19+;15-;9-,10-,11+,12+;;;/m111101.../s1
InChIKeyBLYHDRROCUXBSK-CDRKYIEYSA-N
XLogP17.52
TPSA978.43 Ų
H-Bond Donors26
H-Bond Acceptors40
Rotatable Bonds54
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003469.84
LogP ≤ 517.52
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1040

Analyze (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?
The IUPAC name of (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane (CID 164958298) is (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane.
What is the SMILES notation for (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?
The canonical SMILES for (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)O)N2C1=O.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O.CCOCC.CCOCC.NC(=O)CC[C@H](N)C(=O)NC(c1ccccc1)c1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](N)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?
The InChIKey is BLYHDRROCUXBSK-CDRKYIEYSA-N. The full InChI is InChI=1S/C39H41F2N6O8P.C34H45N5O7.C29H37N5O5.C23H32N2O6.C18H21N3O2.C16H26N2O6.C10H6F2NO4P.2C4H10O/c40-39(41,55-56-54)25-11-14-28-24(19-25)20-31(43-28)36(51)45-30-15-13-27(48)21-26-12-17-32(47(26)38(30)53)37(52)44-29(16-18-33(42)49)35(50)46-34(22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-34(2,3)46-33(45)37-26-16-15-24(40)20-23-14-18-27(39(23)32(26)44)31(43)36-25(17-19-28(35)41)30(42)38-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22;30-22-13-12-21(35)17-20-11-15-24(34(20)29(22)39)28(38)32-23(14-16-25(31)36)27(37)33-26(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-23(2,3)31-22(29)24-18-11-10-17(26)13-16-9-12-19(25(16)20(18)27)21(28)30-14-15-7-5-4-6-8-15;19-15(11-12-16(20)22)18(23)21-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-16(2,3)24-15(23)17-11-6-5-10(19)8-9-4-7-12(14(21)22)18(9)13(11)20;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2/h1-11,14,19-20,26-27,29-30,32,34,43,48H,12-13,15-18,21H2,(H2,42,49)(H,44,52)(H,45,51)(H,46,50);4-13,23-27,29,40H,14-20H2,1-3H3,(H2,35,41)(H,36,43)(H,37,45)(H,38,42);1-10,20-24,26,35H,11-17,30H2,(H2,31,36)(H,32,38)(H,33,37);4-8,16-19,26H,9-14H2,1-3H3,(H,24,29);1-10,15,17H,11-12,19H2,(H2,20,22)(H,21,23);9-12,19H,4-8H2,1-3H3,(H,17,23)(H,21,22);1-4,13H,(H,14,15);2*3-4H2,1-2H3/t26-,27-,29+,30+,32+;23-,24-,25+,26+,27+;20-,21-,22+,23+,24+;16-,17-,18+,19+;15-;9-,10-,11+,12+;;;/m111101.../s1.
What are the key properties of (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?
(2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane has a molecular weight of 3469.84 g/mol, XLogP of 17.52, 54 rotatable bonds, 26 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,6S,9R,10aR)-6-amino-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide;(3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;(2S)-2-amino-N-benzhydrylpentanediamide;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;tert-butyl N-[(3S,6S,9R,10aR)-3-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane is sourced from PubChem (CID 164958298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).