CID 158863674

C138H206BBrLiN3O17P — CID 158863674

IUPAC—
SMILESC.C.C.C.C.C=C[C@@H](C)C[C@@H]1CCCC1=O.C=C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](C)CC(C)C.C=C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)CC(C)C.CC(C)C[C@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C1CO1.COC(=O)[C@@H](C)C[C@@H]1CCCC1=O.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.C[C@H](C=O)C[C@@H]1CCCC1=O.C[C@H](CO)C[C@@H]1CCCC1=O.[B].[H-].[Li+]
InChIInChI=1S/C30H39NO4.C30H39NO3.C19H18BrP.C16H27NO2.C10H16O3.C10H16O.C9H16O2.C9H14O2.5CH4.B.Li.H/c1-19(2)14-24(30(34)31-26(29-18-35-29)16-23-11-7-13-27(23)32)17-28(33)20(3)15-22-10-6-9-21-8-4-5-12-25(21)22;1-5-26(18-24-13-9-15-28(24)32)31-30(34)25(16-20(2)3)19-29(33)21(4)17-23-12-8-11-22-10-6-7-14-27(22)23;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-14(10-13-7-6-8-15(13)18)17-16(19)12(4)9-11(2)3;1-7(10(12)13-2)6-8-4-3-5-9(8)11;1-3-8(2)7-9-5-4-6-10(9)11;2*1-7(6-10)5-8-3-2-4-9(8)11;;;;;;;;/h4-6,8-10,12,19-20,23-24,26,29H,7,11,13-18H2,1-3H3,(H,31,34);5-8,10-12,14,20-21,24-26H,1,9,13,15-19H2,2-4H3,(H,31,34);2-16H,1H3;5,11-14H,1,6-10H2,2-4H3,(H,17,19);7-8H,3-6H2,1-2H3;3,8-9H,1,4-7H2,2H3;7-8,10H,2-6H2,1H3;6-8H,2-5H2,1H3;5*1H4;;;/q;;;;;;;;;;;;;;+1;-1/t20-,23-,24+,26-,29?;21-,24-,25+,26+;;12-,13-,14+;7-,8-;8-,9+;2*7-,8-;;;;;;;;/m00.00100......../s1
InChIKeyOIDLJZKMXVXRKJ-UJERZNPXSA-N
MW2307.80 g/mol
LogP25.90
Rot. Bonds46

About CID 158863674

CID 158863674 (PubChem CID 158863674) has the molecular formula C138H206BBrLiN3O17P and a molecular weight of 2307.80 g/mol.

Molecular Properties

Compound NameCID 158863674
PubChem CID158863674
Molecular FormulaC138H206BBrLiN3O17P
Molecular Weight2307.80 g/mol
Exact Mass2305.45
IUPAC Name—
SMILESC.C.C.C.C.C=C[C@@H](C)C[C@@H]1CCCC1=O.C=C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](C)CC(C)C.C=C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)CC(C)C.CC(C)C[C@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C1CO1.COC(=O)[C@@H](C)C[C@@H]1CCCC1=O.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.C[C@H](C=O)C[C@@H]1CCCC1=O.C[C@H](CO)C[C@@H]1CCCC1=O.[B].[H-].[Li+]
InChIInChI=1S/C30H39NO4.C30H39NO3.C19H18BrP.C16H27NO2.C10H16O3.C10H16O.C9H16O2.C9H14O2.5CH4.B.Li.H/c1-19(2)14-24(30(34)31-26(29-18-35-29)16-23-11-7-13-27(23)32)17-28(33)20(3)15-22-10-6-9-21-8-4-5-12-25(21)22;1-5-26(18-24-13-9-15-28(24)32)31-30(34)25(16-20(2)3)19-29(33)21(4)17-23-12-8-11-22-10-6-7-14-27(22)23;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-14(10-13-7-6-8-15(13)18)17-16(19)12(4)9-11(2)3;1-7(10(12)13-2)6-8-4-3-5-9(8)11;1-3-8(2)7-9-5-4-6-10(9)11;2*1-7(6-10)5-8-3-2-4-9(8)11;;;;;;;;/h4-6,8-10,12,19-20,23-24,26,29H,7,11,13-18H2,1-3H3,(H,31,34);5-8,10-12,14,20-21,24-26H,1,9,13,15-19H2,2-4H3,(H,31,34);2-16H,1H3;5,11-14H,1,6-10H2,2-4H3,(H,17,19);7-8H,3-6H2,1-2H3;3,8-9H,1,4-7H2,2H3;7-8,10H,2-6H2,1H3;6-8H,2-5H2,1H3;5*1H4;;;/q;;;;;;;;;;;;;;+1;-1/t20-,23-,24+,26-,29?;21-,24-,25+,26+;;12-,13-,14+;7-,8-;8-,9+;2*7-,8-;;;;;;;;/m00.00100......../s1
InChIKeyOIDLJZKMXVXRKJ-UJERZNPXSA-N
XLogP25.90
TPSA317.06 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds46
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002307.80
LogP ≤ 525.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide
CID 158847459
N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide
CID 161138500
methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(3-methylthiophene-2-carbonyl)amino]-6-naphthalen-1-yl-4-oxohexanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate
CID 157067238
benzyl N-[(2R,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide
CID 162233769
5-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]-1,2-oxazole-3-carboxamide
CID 157415165
bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate
CID 158494901
sodium;benzyl N-[(2S,5R)-5-[[(Z,2S)-4-cyano-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate;benzyl N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate;(2R,5S)-N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide;(2S)-1-hydroxy-2-[[(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propane-1-sulfonate
CID 167698665
benzyl N-[(2S,5R)-1-(4-hydroxyphenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl (3R)-5-methyl-3-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]hexanoate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]octan-2-yl]pyrazine-2-carboxamide;methyl (3S)-3-[(1S)-1-[[(2R,5S)-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[(1S)-2-oxocyclopentyl]ethyl]oxirane-2-carboxylate
CID 167664686
(2R,5S)-6-(4-fluorophenyl)-5-methyl-2-(2-methylpropyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hexanamide
CID 158482074
1-diethoxyphosphorylpropan-2-one;bis(ethyl (E)-4-[[(2R,5S)-2-(2-methylpropyl)-5-[(3-methylthiophene-2-carbonyl)amino]-6-naphthalen-1-yl-4-oxohexanoyl]amino]-5-[(1S)-2-oxocyclohexyl]pent-2-enoate);3-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]thiophene-2-carboxamide
CID 157403468
benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate
CID 160708176
benzyl N-[(4R)-6-methyl-2-oxo-4-[[(2S)-1-oxo-3-(2-oxocyclopentyl)propan-2-yl]carbamoyl]heptyl]carbamate
CID 160941293

Frequently Asked Questions

What is the IUPAC name of CID 158863674?
The IUPAC name of CID 158863674 (CID 158863674) is not available.
What is the SMILES notation for CID 158863674?
The canonical SMILES for CID 158863674 is C.C.C.C.C.C=C[C@@H](C)C[C@@H]1CCCC1=O.C=C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](C)CC(C)C.C=C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)CC(C)C.CC(C)C[C@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C1CO1.COC(=O)[C@@H](C)C[C@@H]1CCCC1=O.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.C[C@H](C=O)C[C@@H]1CCCC1=O.C[C@H](CO)C[C@@H]1CCCC1=O.[B].[H-].[Li+].
What is the InChIKey of CID 158863674?
The InChIKey is OIDLJZKMXVXRKJ-UJERZNPXSA-N. The full InChI is InChI=1S/C30H39NO4.C30H39NO3.C19H18BrP.C16H27NO2.C10H16O3.C10H16O.C9H16O2.C9H14O2.5CH4.B.Li.H/c1-19(2)14-24(30(34)31-26(29-18-35-29)16-23-11-7-13-27(23)32)17-28(33)20(3)15-22-10-6-9-21-8-4-5-12-25(21)22;1-5-26(18-24-13-9-15-28(24)32)31-30(34)25(16-20(2)3)19-29(33)21(4)17-23-12-8-11-22-10-6-7-14-27(22)23;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-14(10-13-7-6-8-15(13)18)17-16(19)12(4)9-11(2)3;1-7(10(12)13-2)6-8-4-3-5-9(8)11;1-3-8(2)7-9-5-4-6-10(9)11;2*1-7(6-10)5-8-3-2-4-9(8)11;;;;;;;;/h4-6,8-10,12,19-20,23-24,26,29H,7,11,13-18H2,1-3H3,(H,31,34);5-8,10-12,14,20-21,24-26H,1,9,13,15-19H2,2-4H3,(H,31,34);2-16H,1H3;5,11-14H,1,6-10H2,2-4H3,(H,17,19);7-8H,3-6H2,1-2H3;3,8-9H,1,4-7H2,2H3;7-8,10H,2-6H2,1H3;6-8H,2-5H2,1H3;5*1H4;;;/q;;;;;;;;;;;;;;+1;-1/t20-,23-,24+,26-,29?;21-,24-,25+,26+;;12-,13-,14+;7-,8-;8-,9+;2*7-,8-;;;;;;;;/m00.00100......../s1.
What are the key properties of CID 158863674?
CID 158863674 has a molecular weight of 2307.80 g/mol, XLogP of 25.90, 46 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158863674 is sourced from PubChem (CID 158863674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).