CID 165087696

C137H248N12O28 — CID 165087696

IUPAC—
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)ON1C(=O)CCC1=O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C.CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C(C)(C)c1ccccc1.COC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/C36H54N4O8.C34H55N3O6.C32H51N3O6.C18H27NO4.C17H25NO4.18H2/c1-22(2)25(21-23(3)32(45)48-40-26(41)19-20-27(40)42)38(12)31(44)28(34(4,5)6)37-30(43)29(39(13)33(46)47-35(7,8)9)36(10,11)24-17-15-14-16-18-24;1-15-42-30(40)23(4)21-25(22(2)3)36(13)29(39)26(32(5,6)7)35-28(38)27(37(14)31(41)43-33(8,9)10)34(11,12)24-19-17-16-18-20-24;1-20(2)23(19-21(3)28(38)39)34(12)27(37)24(30(4,5)6)33-26(36)25(35(13)29(40)41-31(7,8)9)32(10,11)22-17-15-14-16-18-22;1-17(2,3)23-16(21)19(6)14(15(20)22-7)18(4,5)13-11-9-8-10-12-13;1-16(2,3)22-15(21)18(6)13(14(19)20)17(4,5)12-10-8-7-9-11-12;;;;;;;;;;;;;;;;;;/h14-18,21-22,25,28-29H,19-20H2,1-13H3,(H,37,43);16-22,25-27H,15H2,1-14H3,(H,35,38);14-20,23-25H,1-13H3,(H,33,36)(H,38,39);8-12,14H,1-7H3;7-11,13H,1-6H3,(H,19,20);18*1H/b2*23-21+;21-19+;;;;;;;;;;;;;;;;;;;;/t25-,28-,29-;25-,26-,27-;23-,24-,25-;14-;13-;;;;;;;;;;;;;;;;;;/m11111................../s1/i;;;;;16*1+1D;2*1+1
InChIKeyWDZMOWNNHBWZCH-OFNOGZOQSA-N
MW2545.75 g/mol
LogP26.82
Rot. Bonds40

About CID 165087696

CID 165087696 (PubChem CID 165087696) has the molecular formula C137H248N12O28 and a molecular weight of 2545.75 g/mol.

Molecular Properties

Compound NameCID 165087696
PubChem CID165087696
Molecular FormulaC137H248N12O28
Molecular Weight2545.75 g/mol
Exact Mass2544.05
IUPAC Name—
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)ON1C(=O)CCC1=O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C.CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C(C)(C)c1ccccc1.COC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/C36H54N4O8.C34H55N3O6.C32H51N3O6.C18H27NO4.C17H25NO4.18H2/c1-22(2)25(21-23(3)32(45)48-40-26(41)19-20-27(40)42)38(12)31(44)28(34(4,5)6)37-30(43)29(39(13)33(46)47-35(7,8)9)36(10,11)24-17-15-14-16-18-24;1-15-42-30(40)23(4)21-25(22(2)3)36(13)29(39)26(32(5,6)7)35-28(38)27(37(14)31(41)43-33(8,9)10)34(11,12)24-19-17-16-18-20-24;1-20(2)23(19-21(3)28(38)39)34(12)27(37)24(30(4,5)6)33-26(36)25(35(13)29(40)41-31(7,8)9)32(10,11)22-17-15-14-16-18-22;1-17(2,3)23-16(21)19(6)14(15(20)22-7)18(4,5)13-11-9-8-10-12-13;1-16(2,3)22-15(21)18(6)13(14(19)20)17(4,5)12-10-8-7-9-11-12;;;;;;;;;;;;;;;;;;/h14-18,21-22,25,28-29H,19-20H2,1-13H3,(H,37,43);16-22,25-27H,15H2,1-14H3,(H,35,38);14-20,23-25H,1-13H3,(H,33,36)(H,38,39);8-12,14H,1-7H3;7-11,13H,1-6H3,(H,19,20);18*1H/b2*23-21+;21-19+;;;;;;;;;;;;;;;;;;;;/t25-,28-,29-;25-,26-,27-;23-,24-,25-;14-;13-;;;;;;;;;;;;;;;;;;/m11111................../s1/i;;;;;16*1+1D;2*1+1
InChIKeyWDZMOWNNHBWZCH-OFNOGZOQSA-N
XLogP26.82
TPSA486.81 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002545.75
LogP ≤ 526.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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Related Compounds

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 10326478
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 160834484
(4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 155038670
(4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91068822
(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 122442533
ethyl (4S)-4-[[(2S)-2-[[(2R)-2-methoxy-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91299846
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58650227
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91259700
ethyl (4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90999830
lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide
CID 159627543
(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-3-(6-fluoro-1-methylindol-3-yl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 137496066
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 58649935

Frequently Asked Questions

What is the IUPAC name of CID 165087696?
The IUPAC name of CID 165087696 (CID 165087696) is not available.
What is the SMILES notation for CID 165087696?
The canonical SMILES for CID 165087696 is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)ON1C(=O)CCC1=O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C.CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C(C)(C)c1ccccc1.COC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 165087696?
The InChIKey is WDZMOWNNHBWZCH-OFNOGZOQSA-N. The full InChI is InChI=1S/C36H54N4O8.C34H55N3O6.C32H51N3O6.C18H27NO4.C17H25NO4.18H2/c1-22(2)25(21-23(3)32(45)48-40-26(41)19-20-27(40)42)38(12)31(44)28(34(4,5)6)37-30(43)29(39(13)33(46)47-35(7,8)9)36(10,11)24-17-15-14-16-18-24;1-15-42-30(40)23(4)21-25(22(2)3)36(13)29(39)26(32(5,6)7)35-28(38)27(37(14)31(41)43-33(8,9)10)34(11,12)24-19-17-16-18-20-24;1-20(2)23(19-21(3)28(38)39)34(12)27(37)24(30(4,5)6)33-26(36)25(35(13)29(40)41-31(7,8)9)32(10,11)22-17-15-14-16-18-22;1-17(2,3)23-16(21)19(6)14(15(20)22-7)18(4,5)13-11-9-8-10-12-13;1-16(2,3)22-15(21)18(6)13(14(19)20)17(4,5)12-10-8-7-9-11-12;;;;;;;;;;;;;;;;;;/h14-18,21-22,25,28-29H,19-20H2,1-13H3,(H,37,43);16-22,25-27H,15H2,1-14H3,(H,35,38);14-20,23-25H,1-13H3,(H,33,36)(H,38,39);8-12,14H,1-7H3;7-11,13H,1-6H3,(H,19,20);18*1H/b2*23-21+;21-19+;;;;;;;;;;;;;;;;;;;;/t25-,28-,29-;25-,26-,27-;23-,24-,25-;14-;13-;;;;;;;;;;;;;;;;;;/m11111................../s1/i;;;;;16*1+1D;2*1+1.
What are the key properties of CID 165087696?
CID 165087696 has a molecular weight of 2545.75 g/mol, XLogP of 26.82, 40 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165087696 is sourced from PubChem (CID 165087696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).