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

C120H153N6O21PS3 — CID 157403468

IUPAC1-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
SMILESCCOC(=O)/C=C/C(C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C)CC(C)C.CCOC(=O)/C=C/C(C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C)CC(C)C.CCOP(=O)(CC(C)=O)OCC.Cc1ccsc1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCCC1=O
InChIInChI=1S/2C39H48N2O6S.C35H42N2O5S.C7H15O4P/c2*1-5-47-36(44)18-17-31(22-29-12-7-9-16-34(29)42)40-38(45)30(21-25(2)3)24-35(43)33(41-39(46)37-26(4)19-20-48-37)23-28-14-10-13-27-11-6-8-15-32(27)28;1-22(2)17-27(34(41)36-28(21-38)18-26-10-5-7-14-31(26)39)20-32(40)30(37-35(42)33-23(3)15-16-43-33)19-25-12-8-11-24-9-4-6-13-29(24)25;1-4-10-12(9,11-5-2)6-7(3)8/h2*6,8,10-11,13-15,17-20,25,29-31,33H,5,7,9,12,16,21-24H2,1-4H3,(H,40,45)(H,41,46);4,6,8-9,11-13,15-16,21-22,26-28,30H,5,7,10,14,17-20H2,1-3H3,(H,36,41)(H,37,42);4-6H2,1-3H3/b2*18-17+;;/t2*29-,30+,31?,33-;26-,27+,28-,30-;/m000./s1
InChIKeyBNLDZIPTFVUESL-CSRRZAIMSA-N
MW2142.74 g/mol
LogP21.70
Rot. Bonds52

About 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

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 (PubChem CID 157403468) has the molecular formula C120H153N6O21PS3 and a molecular weight of 2142.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID157403468
Molecular FormulaC120H153N6O21PS3
Molecular Weight2142.74 g/mol
Exact Mass2141.00
IUPAC Name1-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
SMILESCCOC(=O)/C=C/C(C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C)CC(C)C.CCOC(=O)/C=C/C(C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C)CC(C)C.CCOP(=O)(CC(C)=O)OCC.Cc1ccsc1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCCC1=O
InChIInChI=1S/2C39H48N2O6S.C35H42N2O5S.C7H15O4P/c2*1-5-47-36(44)18-17-31(22-29-12-7-9-16-34(29)42)40-38(45)30(21-25(2)3)24-35(43)33(41-39(46)37-26(4)19-20-48-37)23-28-14-10-13-27-11-6-8-15-32(27)28;1-22(2)17-27(34(41)36-28(21-38)18-26-10-5-7-14-31(26)39)20-32(40)30(37-35(42)33-23(3)15-16-43-33)19-25-12-8-11-24-9-4-6-13-29(24)25;1-4-10-12(9,11-5-2)6-7(3)8/h2*6,8,10-11,13-15,17-20,25,29-31,33H,5,7,9,12,16,21-24H2,1-4H3,(H,40,45)(H,41,46);4,6,8-9,11-13,15-16,21-22,26-28,30H,5,7,10,14,17-20H2,1-3H3,(H,36,41)(H,37,42);4-6H2,1-3H3/b2*18-17+;;/t2*29-,30+,31?,33-;26-,27+,28-,30-;/m000./s1
InChIKeyBNLDZIPTFVUESL-CSRRZAIMSA-N
XLogP21.70
TPSA399.29 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds52
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002142.74
LogP ≤ 521.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethane;ethyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-5-[(1S)-2-oxocyclohexyl]pent-2-enoate;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]-5-methyl-1,2-oxazole-3-carboxamide;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;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;(2R)-4-methyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]pentanamide
CID 167651494
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
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
ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
CID 155470302
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
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
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-[(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
CID 157346892
(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
(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
4-methyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]pentanamide
CID 167600451
sodium;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)-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)-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;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]-5-methyl-1,2-oxazole-3-carboxamide;(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;5-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(E,2S)-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]carbamoyl]octan-2-yl]-1,2-oxazole-3-carboxamide
CID 158633436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/C(C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C)CC(C)C.CCOC(=O)/C=C/C(C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C)CC(C)C.CCOP(=O)(CC(C)=O)OCC.Cc1ccsc1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCCC1=O.
What is the InChIKey of 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?
The InChIKey is BNLDZIPTFVUESL-CSRRZAIMSA-N. The full InChI is InChI=1S/2C39H48N2O6S.C35H42N2O5S.C7H15O4P/c2*1-5-47-36(44)18-17-31(22-29-12-7-9-16-34(29)42)40-38(45)30(21-25(2)3)24-35(43)33(41-39(46)37-26(4)19-20-48-37)23-28-14-10-13-27-11-6-8-15-32(27)28;1-22(2)17-27(34(41)36-28(21-38)18-26-10-5-7-14-31(26)39)20-32(40)30(37-35(42)33-23(3)15-16-43-33)19-25-12-8-11-24-9-4-6-13-29(24)25;1-4-10-12(9,11-5-2)6-7(3)8/h2*6,8,10-11,13-15,17-20,25,29-31,33H,5,7,9,12,16,21-24H2,1-4H3,(H,40,45)(H,41,46);4,6,8-9,11-13,15-16,21-22,26-28,30H,5,7,10,14,17-20H2,1-3H3,(H,36,41)(H,37,42);4-6H2,1-3H3/b2*18-17+;;/t2*29-,30+,31?,33-;26-,27+,28-,30-;/m000./s1.
What are the key properties of 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?
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 has a molecular weight of 2142.74 g/mol, XLogP of 21.70, 52 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157403468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).