4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid

C86H105Cl3N12O15 — CID 161477114

IUPAC4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid
SMILESCC(C)(C)C(CC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC(CCc1ccccc1)C(N)=O.CC(C)CC(NC(=O)Nc1ccc(Cl)cc1)C(=O)NC(CC1=CCc2ccccc21)C(=O)NCCC(=O)O.Cc1ccc(NC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC2=CCc3ccccc32)C(=O)NC(CC(=O)O)C(N)=O)cc1
InChIInChI=1S/C33H42N6O7.C28H33ClN4O5.C25H30Cl2N2O3/c1-18(2)15-26(38-30(43)20(4)35-33(46)36-23-13-9-19(3)10-14-23)31(44)39-27(32(45)37-25(29(34)42)17-28(40)41)16-22-12-11-21-7-5-6-8-24(21)22;1-17(2)15-23(33-28(38)31-21-11-9-20(29)10-12-21)27(37)32-24(26(36)30-14-13-25(34)35)16-19-8-7-18-5-3-4-6-22(18)19;1-25(2,3)19(15-18(30)13-17-9-11-20(26)21(27)14-17)24(32)29-22(23(28)31)12-10-16-7-5-4-6-8-16/h5-10,12-14,18,20,25-27H,11,15-17H2,1-4H3,(H2,34,42)(H,37,45)(H,38,43)(H,39,44)(H,40,41)(H2,35,36,46);3-6,8-12,17,23-24H,7,13-16H2,1-2H3,(H,30,36)(H,32,37)(H,34,35)(H2,31,33,38);4-9,11,14,19,22H,10,12-13,15H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyWDWAUIGAIFUIJH-UHFFFAOYSA-N
MW1653.21 g/mol
LogP10.74
Rot. Bonds37

About 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid

4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid (PubChem CID 161477114) has the molecular formula C86H105Cl3N12O15 and a molecular weight of 1653.21 g/mol. Its IUPAC name is 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid
PubChem CID161477114
Molecular FormulaC86H105Cl3N12O15
Molecular Weight1653.21 g/mol
Exact Mass1650.69
IUPAC Name4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid
SMILESCC(C)(C)C(CC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC(CCc1ccccc1)C(N)=O.CC(C)CC(NC(=O)Nc1ccc(Cl)cc1)C(=O)NC(CC1=CCc2ccccc21)C(=O)NCCC(=O)O.Cc1ccc(NC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC2=CCc3ccccc32)C(=O)NC(CC(=O)O)C(N)=O)cc1
InChIInChI=1S/C33H42N6O7.C28H33ClN4O5.C25H30Cl2N2O3/c1-18(2)15-26(38-30(43)20(4)35-33(46)36-23-13-9-19(3)10-14-23)31(44)39-27(32(45)37-25(29(34)42)17-28(40)41)16-22-12-11-21-7-5-6-8-24(21)22;1-17(2)15-23(33-28(38)31-21-11-9-20(29)10-12-21)27(37)32-24(26(36)30-14-13-25(34)35)16-19-8-7-18-5-3-4-6-22(18)19;1-25(2,3)19(15-18(30)13-17-9-11-20(26)21(27)14-17)24(32)29-22(23(28)31)12-10-16-7-5-4-6-8-16/h5-10,12-14,18,20,25-27H,11,15-17H2,1-4H3,(H2,34,42)(H,37,45)(H,38,43)(H,39,44)(H,40,41)(H2,35,36,46);3-6,8-12,17,23-24H,7,13-16H2,1-2H3,(H,30,36)(H,32,37)(H,34,35)(H2,31,33,38);4-9,11,14,19,22H,10,12-13,15H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyWDWAUIGAIFUIJH-UHFFFAOYSA-N
XLogP10.74
TPSA434.71 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001653.21
LogP ≤ 510.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Analyze 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid
CID 157496227
2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 87415453
2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90944703
2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 143947617
4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 163829315
(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11040471
5-amino-4-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-5-oxopentanoic acid
CID 159680008
(2S)-3-phenyl-2-[[(2S)-2-(phenylcarbamoylamino)propanoyl]amino]propanamide
CID 102092289
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
2-[[2-[[2-[[2-[[2,3-diacetyloxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]propanoic acid
CID 91376011
2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 90725297
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 90655018

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid (CID 161477114) is 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid is CC(C)(C)C(CC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC(CCc1ccccc1)C(N)=O.CC(C)CC(NC(=O)Nc1ccc(Cl)cc1)C(=O)NC(CC1=CCc2ccccc21)C(=O)NCCC(=O)O.Cc1ccc(NC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC2=CCc3ccccc32)C(=O)NC(CC(=O)O)C(N)=O)cc1.
What is the InChIKey of 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid?
The InChIKey is WDWAUIGAIFUIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O7.C28H33ClN4O5.C25H30Cl2N2O3/c1-18(2)15-26(38-30(43)20(4)35-33(46)36-23-13-9-19(3)10-14-23)31(44)39-27(32(45)37-25(29(34)42)17-28(40)41)16-22-12-11-21-7-5-6-8-24(21)22;1-17(2)15-23(33-28(38)31-21-11-9-20(29)10-12-21)27(37)32-24(26(36)30-14-13-25(34)35)16-19-8-7-18-5-3-4-6-22(18)19;1-25(2,3)19(15-18(30)13-17-9-11-20(26)21(27)14-17)24(32)29-22(23(28)31)12-10-16-7-5-4-6-8-16/h5-10,12-14,18,20,25-27H,11,15-17H2,1-4H3,(H2,34,42)(H,37,45)(H,38,43)(H,39,44)(H,40,41)(H2,35,36,46);3-6,8-12,17,23-24H,7,13-16H2,1-2H3,(H,30,36)(H,32,37)(H,34,35)(H2,31,33,38);4-9,11,14,19,22H,10,12-13,15H2,1-3H3,(H2,28,31)(H,29,32).
What are the key properties of 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid?
4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid has a molecular weight of 1653.21 g/mol, XLogP of 10.74, 37 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 161477114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).