(2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide

C111H134ClN17O20 — CID 158399195

IUPAC(2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide
SMILESCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.CN(C)CCCC[C@H](CC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.Cc1ccc(C[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
InChIInChI=1S/C31H34N4O5.C29H38ClN5O5.C27H34N4O5.C24H28N4O5/c1-20-12-14-22(15-13-20)16-24(31(40)35-26(29(33)38)19-28(32)37)18-27(36)25(17-21-8-4-2-5-9-21)34-30(39)23-10-6-3-7-11-23;1-35(2)15-7-6-10-21(29(40)34-24(27(32)38)18-26(31)37)17-25(36)23(16-19-11-13-22(30)14-12-19)33-28(39)20-8-4-3-5-9-20;1-2-3-12-20(27(36)31-22(25(29)34)17-24(28)33)16-23(32)21(15-18-10-6-4-7-11-18)30-26(35)19-13-8-5-9-14-19;1-15(23(32)28-19(22(26)31)14-21(25)30)12-20(29)18(13-16-8-4-2-5-9-16)27-24(33)17-10-6-3-7-11-17/h2-15,24-26H,16-19H2,1H3,(H2,32,37)(H2,33,38)(H,34,39)(H,35,40);3-5,8-9,11-14,21,23-24H,6-7,10,15-18H2,1-2H3,(H2,31,37)(H2,32,38)(H,33,39)(H,34,40);4-11,13-14,20-22H,2-3,12,15-17H2,1H3,(H2,28,33)(H2,29,34)(H,30,35)(H,31,36);2-11,15,18-19H,12-14H2,1H3,(H2,25,30)(H2,26,31)(H,27,33)(H,28,32)/t24-,25+,26+;21-,23+,24+;20-,21+,22+;15-,18+,19+/m1111/s1
InChIKeyGXWWYBAVKRIONE-KJPCIUBFSA-N
MW2061.84 g/mol
LogP5.94
Rot. Bonds58

About (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide

(2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide (PubChem CID 158399195) has the molecular formula C111H134ClN17O20 and a molecular weight of 2061.84 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide
PubChem CID158399195
Molecular FormulaC111H134ClN17O20
Molecular Weight2061.84 g/mol
Exact Mass2059.97
IUPAC Name(2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide
SMILESCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.CN(C)CCCC[C@H](CC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.Cc1ccc(C[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
InChIInChI=1S/C31H34N4O5.C29H38ClN5O5.C27H34N4O5.C24H28N4O5/c1-20-12-14-22(15-13-20)16-24(31(40)35-26(29(33)38)19-28(32)37)18-27(36)25(17-21-8-4-2-5-9-21)34-30(39)23-10-6-3-7-11-23;1-35(2)15-7-6-10-21(29(40)34-24(27(32)38)18-26(31)37)17-25(36)23(16-19-11-13-22(30)14-12-19)33-28(39)20-8-4-3-5-9-20;1-2-3-12-20(27(36)31-22(25(29)34)17-24(28)33)16-23(32)21(15-18-10-6-4-7-11-18)30-26(35)19-13-8-5-9-14-19;1-15(23(32)28-19(22(26)31)14-21(25)30)12-20(29)18(13-16-8-4-2-5-9-16)27-24(33)17-10-6-3-7-11-17/h2-15,24-26H,16-19H2,1H3,(H2,32,37)(H2,33,38)(H,34,39)(H,35,40);3-5,8-9,11-14,21,23-24H,6-7,10,15-18H2,1-2H3,(H2,31,37)(H2,32,38)(H,33,39)(H,34,40);4-11,13-14,20-22H,2-3,12,15-17H2,1H3,(H2,28,33)(H2,29,34)(H,30,35)(H,31,36);2-11,15,18-19H,12-14H2,1H3,(H2,25,30)(H2,26,31)(H,27,33)(H,28,32)/t24-,25+,26+;21-,23+,24+;20-,21+,22+;15-,18+,19+/m1111/s1
InChIKeyGXWWYBAVKRIONE-KJPCIUBFSA-N
XLogP5.94
TPSA649.04 Ų
H-Bond Donors16
H-Bond Acceptors21
Rotatable Bonds58
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002061.84
LogP ≤ 55.94
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide with MolForge

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Related Compounds

(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide
CID 160818875
N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 71442039
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
CID 10278297
tert-butyl N-[6-[[5-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 3332064
tert-butyl N-[6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 20739133
(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
CID 159818166
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide
CID 70049982
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663
N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[methyl(propyl)amino]benzamide
CID 95286959
(3S)-3-[[(2R)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]dodecanoic acid
CID 10163529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide?
The IUPAC name of (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide (CID 158399195) is (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide?
The canonical SMILES for (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide is CCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.CN(C)CCCC[C@H](CC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O.Cc1ccc(C[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1.
What is the InChIKey of (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide?
The InChIKey is GXWWYBAVKRIONE-KJPCIUBFSA-N. The full InChI is InChI=1S/C31H34N4O5.C29H38ClN5O5.C27H34N4O5.C24H28N4O5/c1-20-12-14-22(15-13-20)16-24(31(40)35-26(29(33)38)19-28(32)37)18-27(36)25(17-21-8-4-2-5-9-21)34-30(39)23-10-6-3-7-11-23;1-35(2)15-7-6-10-21(29(40)34-24(27(32)38)18-26(31)37)17-25(36)23(16-19-11-13-22(30)14-12-19)33-28(39)20-8-4-3-5-9-20;1-2-3-12-20(27(36)31-22(25(29)34)17-24(28)33)16-23(32)21(15-18-10-6-4-7-11-18)30-26(35)19-13-8-5-9-14-19;1-15(23(32)28-19(22(26)31)14-21(25)30)12-20(29)18(13-16-8-4-2-5-9-16)27-24(33)17-10-6-3-7-11-17/h2-15,24-26H,16-19H2,1H3,(H2,32,37)(H2,33,38)(H,34,39)(H,35,40);3-5,8-9,11-14,21,23-24H,6-7,10,15-18H2,1-2H3,(H2,31,37)(H2,32,38)(H,33,39)(H,34,40);4-11,13-14,20-22H,2-3,12,15-17H2,1H3,(H2,28,33)(H2,29,34)(H,30,35)(H,31,36);2-11,15,18-19H,12-14H2,1H3,(H2,25,30)(H2,26,31)(H,27,33)(H,28,32)/t24-,25+,26+;21-,23+,24+;20-,21+,22+;15-,18+,19+/m1111/s1.
What are the key properties of (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide?
(2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide has a molecular weight of 2061.84 g/mol, XLogP of 5.94, 58 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5S)-5-benzamido-2-butyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-6-(4-chlorophenyl)-2-[4-(dimethylamino)butyl]-4-oxohexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-methyl-4-oxo-6-phenylhexanoyl]amino]butanediamide;(2S)-2-[[(2R,5S)-5-benzamido-2-[(4-methylphenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]butanediamide is sourced from PubChem (CID 158399195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).