N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid

C96H149N13O10S — CID 159614063

IUPACN-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid
SMILESCC(C)CN(C(C)C)C(C(=O)O)c1ccccc1.CC(C)CN(CC(=O)N[C@@H](C)Cc1ccc(O)cc1)C(C)C.CC(C)CN(CC(=O)Nc1ccccc1C(=O)O)C(C)C.CC(C)CN(CC(=O)Nc1nc(CC(=O)O)cs1)C(C)C.CC(C)CN(Cc1c[nH]c2ccccc12)C(C)C.CC(C)CN(Cc1cn[nH]c1-c1ccccc1)C(C)C
InChIInChI=1S/C18H30N2O2.C17H25N3.C16H24N2O3.C16H24N2.C15H23NO2.C14H23N3O3S/c1-13(2)11-20(14(3)4)12-18(22)19-15(5)10-16-6-8-17(21)9-7-16;1-13(2)11-20(14(3)4)12-16-10-18-19-17(16)15-8-6-5-7-9-15;1-11(2)9-18(12(3)4)10-15(19)17-14-8-6-5-7-13(14)16(20)21;1-12(2)10-18(13(3)4)11-14-9-17-16-8-6-5-7-15(14)16;1-11(2)10-16(12(3)4)14(15(17)18)13-8-6-5-7-9-13;1-9(2)6-17(10(3)4)7-12(18)16-14-15-11(8-21-14)5-13(19)20/h6-9,13-15,21H,10-12H2,1-5H3,(H,19,22);5-10,13-14H,11-12H2,1-4H3,(H,18,19);5-8,11-12H,9-10H2,1-4H3,(H,17,19)(H,20,21);5-9,12-13,17H,10-11H2,1-4H3;5-9,11-12,14H,10H2,1-4H3,(H,17,18);8-10H,5-7H2,1-4H3,(H,19,20)(H,15,16,18)/t15-;;;;;/m0...../s1
InChIKeyMNBHAGIBQAUGJH-UQGQBRTCSA-N
MW1677.40 g/mol
LogP18.73
Rot. Bonds40

About N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid

N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid (PubChem CID 159614063) has the molecular formula C96H149N13O10S and a molecular weight of 1677.40 g/mol. Its IUPAC name is N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid.

Molecular Properties

Compound NameN-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid
PubChem CID159614063
Molecular FormulaC96H149N13O10S
Molecular Weight1677.40 g/mol
Exact Mass1676.13
IUPAC NameN-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid
SMILESCC(C)CN(C(C)C)C(C(=O)O)c1ccccc1.CC(C)CN(CC(=O)N[C@@H](C)Cc1ccc(O)cc1)C(C)C.CC(C)CN(CC(=O)Nc1ccccc1C(=O)O)C(C)C.CC(C)CN(CC(=O)Nc1nc(CC(=O)O)cs1)C(C)C.CC(C)CN(Cc1c[nH]c2ccccc12)C(C)C.CC(C)CN(Cc1cn[nH]c1-c1ccccc1)C(C)C
InChIInChI=1S/C18H30N2O2.C17H25N3.C16H24N2O3.C16H24N2.C15H23NO2.C14H23N3O3S/c1-13(2)11-20(14(3)4)12-18(22)19-15(5)10-16-6-8-17(21)9-7-16;1-13(2)11-20(14(3)4)12-16-10-18-19-17(16)15-8-6-5-7-9-15;1-11(2)9-18(12(3)4)10-15(19)17-14-8-6-5-7-13(14)16(20)21;1-12(2)10-18(13(3)4)11-14-9-17-16-8-6-5-7-15(14)16;1-11(2)10-16(12(3)4)14(15(17)18)13-8-6-5-7-9-13;1-9(2)6-17(10(3)4)7-12(18)16-14-15-11(8-21-14)5-13(19)20/h6-9,13-15,21H,10-12H2,1-5H3,(H,19,22);5-10,13-14H,11-12H2,1-4H3,(H,18,19);5-8,11-12H,9-10H2,1-4H3,(H,17,19)(H,20,21);5-9,12-13,17H,10-11H2,1-4H3;5-9,11-12,14H,10H2,1-4H3,(H,17,18);8-10H,5-7H2,1-4H3,(H,19,20)(H,15,16,18)/t15-;;;;;/m0...../s1
InChIKeyMNBHAGIBQAUGJH-UQGQBRTCSA-N
XLogP18.73
TPSA296.23 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001677.40
LogP ≤ 518.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 71720697
(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 71720695
(3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[5-[2-[(4-methoxybenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 156010188
(2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
CID 157392366
2-[3-[[(6S,15S,18S,21S,30S,33S,36S,39S,45S)-42-amino-15-(2-amino-2-oxoethyl)-6-[(1,3-benzothiazol-2-ylamino)methyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
CID 169578981
methyl 2-[3-[[(3S,6S,15S,18S,21S,30S,33S,36S,39S,45S)-15-(2-amino-2-oxoethyl)-42-(1,3-benzothiazol-2-ylamino)-6-[(1,3-benzothiazol-2-ylamino)methyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetate
CID 169579352
2-[3-[[(3S,6S,15S,18S,21S,30S,33S,36S,39S,45S)-15-(2-amino-2-oxoethyl)-42-(1,3-benzothiazol-2-ylamino)-6-[(1,3-benzothiazol-2-ylamino)methyl]-33,36-dibutyl-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
CID 169579358
2-[2-[2-[[(2S)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide
CID 11115891
(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 71533419
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73443079

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid?
The IUPAC name of N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid (CID 159614063) is N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid.
What is the SMILES notation for N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid?
The canonical SMILES for N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid is CC(C)CN(C(C)C)C(C(=O)O)c1ccccc1.CC(C)CN(CC(=O)N[C@@H](C)Cc1ccc(O)cc1)C(C)C.CC(C)CN(CC(=O)Nc1ccccc1C(=O)O)C(C)C.CC(C)CN(CC(=O)Nc1nc(CC(=O)O)cs1)C(C)C.CC(C)CN(Cc1c[nH]c2ccccc12)C(C)C.CC(C)CN(Cc1cn[nH]c1-c1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid?
The InChIKey is MNBHAGIBQAUGJH-UQGQBRTCSA-N. The full InChI is InChI=1S/C18H30N2O2.C17H25N3.C16H24N2O3.C16H24N2.C15H23NO2.C14H23N3O3S/c1-13(2)11-20(14(3)4)12-18(22)19-15(5)10-16-6-8-17(21)9-7-16;1-13(2)11-20(14(3)4)12-16-10-18-19-17(16)15-8-6-5-7-9-15;1-11(2)9-18(12(3)4)10-15(19)17-14-8-6-5-7-13(14)16(20)21;1-12(2)10-18(13(3)4)11-14-9-17-16-8-6-5-7-15(14)16;1-11(2)10-16(12(3)4)14(15(17)18)13-8-6-5-7-9-13;1-9(2)6-17(10(3)4)7-12(18)16-14-15-11(8-21-14)5-13(19)20/h6-9,13-15,21H,10-12H2,1-5H3,(H,19,22);5-10,13-14H,11-12H2,1-4H3,(H,18,19);5-8,11-12H,9-10H2,1-4H3,(H,17,19)(H,20,21);5-9,12-13,17H,10-11H2,1-4H3;5-9,11-12,14H,10H2,1-4H3,(H,17,18);8-10H,5-7H2,1-4H3,(H,19,20)(H,15,16,18)/t15-;;;;;/m0...../s1.
What are the key properties of N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid?
N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid has a molecular weight of 1677.40 g/mol, XLogP of 18.73, 40 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-2-[2-methylpropyl(propan-2-yl)amino]acetamide;N-(1H-indol-3-ylmethyl)-2-methyl-N-propan-2-ylpropan-1-amine;2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-propan-2-ylpropan-1-amine;2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]benzoic acid;2-[2-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[2-methylpropyl(propan-2-yl)amino]-2-phenylacetic acid is sourced from PubChem (CID 159614063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).