[4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid

C101H137N15O20S3 — CID 159087330

IUPAC[4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid
SMILESCC(C)[C@@H](N)C(=O)OC1CCC(C(=O)C2CCC(Nc3nccc(C4C=Cc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CC[C@H](C)[C@@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(OC(=O)CCC(=O)O)CC3)CC2)n1
InChIInChI=1S/C35H48N4O6S.C34H48N6O6S.C32H41N5O8S/c1-22(2)32(36)34(41)45-26-14-10-24(11-15-26)33(40)23-8-12-25(13-9-23)38-35-37-19-18-30(39-35)28-16-17-29-27(28)6-4-7-31(29)44-20-5-21-46(3,42)43;1-4-23(2)31(35)33(42)46-26-14-18-39(19-15-26)32(41)24-9-11-25(12-10-24)37-34-36-17-13-30(38-34)40-20-16-27-28(40)7-5-8-29(27)45-21-6-22-47(3,43)44;1-46(42,43)21-3-20-44-27-5-2-4-26-25(27)15-19-37(26)28-12-16-33-32(35-28)34-23-8-6-22(7-9-23)31(41)36-17-13-24(14-18-36)45-30(40)11-10-29(38)39/h4,6-7,16-19,22-26,28,32H,5,8-15,20-21,36H2,1-3H3,(H,37,38,39);5,7-8,13,16-17,20,23-26,31H,4,6,9-12,14-15,18-19,21-22,35H2,1-3H3,(H,36,37,38);2,4-5,12,15-16,19,22-24H,3,6-11,13-14,17-18,20-21H2,1H3,(H,38,39)(H,33,34,35)/t23?,24?,25?,26?,28?,32-;23-,24?,25?,31+;/m10./s1
InChIKeyKBPKFRSZXXUIKX-JLADIAFVSA-N
MW1977.49 g/mol
LogP12.79
Rot. Bonds39

About [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid

[4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid (PubChem CID 159087330) has the molecular formula C101H137N15O20S3 and a molecular weight of 1977.49 g/mol. Its IUPAC name is [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name[4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid
PubChem CID159087330
Molecular FormulaC101H137N15O20S3
Molecular Weight1977.49 g/mol
Exact Mass1975.93
IUPAC Name[4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid
SMILESCC(C)[C@@H](N)C(=O)OC1CCC(C(=O)C2CCC(Nc3nccc(C4C=Cc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CC[C@H](C)[C@@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(OC(=O)CCC(=O)O)CC3)CC2)n1
InChIInChI=1S/C35H48N4O6S.C34H48N6O6S.C32H41N5O8S/c1-22(2)32(36)34(41)45-26-14-10-24(11-15-26)33(40)23-8-12-25(13-9-23)38-35-37-19-18-30(39-35)28-16-17-29-27(28)6-4-7-31(29)44-20-5-21-46(3,42)43;1-4-23(2)31(35)33(42)46-26-14-18-39(19-15-26)32(41)24-9-11-25(12-10-24)37-34-36-17-13-30(38-34)40-20-16-27-28(40)7-5-8-29(27)45-21-6-22-47(3,43)44;1-46(42,43)21-3-20-44-27-5-2-4-26-25(27)15-19-37(26)28-12-16-33-32(35-28)34-23-8-6-22(7-9-23)31(41)36-17-13-24(14-18-36)45-30(40)11-10-29(38)39/h4,6-7,16-19,22-26,28,32H,5,8-15,20-21,36H2,1-3H3,(H,37,38,39);5,7-8,13,16-17,20,23-26,31H,4,6,9-12,14-15,18-19,21-22,35H2,1-3H3,(H,36,37,38);2,4-5,12,15-16,19,22-24H,3,6-11,13-14,17-18,20-21H2,1H3,(H,38,39)(H,33,34,35)/t23?,24?,25?,26?,28?,32-;23-,24?,25?,31+;/m10./s1
InChIKeyKBPKFRSZXXUIKX-JLADIAFVSA-N
XLogP12.79
TPSA479.33 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds39
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001977.49
LogP ≤ 512.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

(4-Hydroxy-piperidin-1-yl)-(4-{4-[4-(3-methanesulfonyl-propoxy)-indol-1-yl]-pyrimidin-2-ylamino}-cyclohexyl)-methanone
CID 58017084
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743507
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate
CID 44476450
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate
CID 44546610
[1-[4-[[4-[4-(3-Methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate
CID 44546764
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S,3S)-2-amino-3-methylpentanoate
CID 44546766
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate
CID 44546767
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate
CID 44546920
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate
CID 44546921
[1-[4-[[4-[4-(3-Methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(dimethylamino)acetate
CID 44546922
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-(methylamino)propanoate
CID 44546923
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate
CID 44547077

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid?
The IUPAC name of [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid (CID 159087330) is [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid is CC(C)[C@@H](N)C(=O)OC1CCC(C(=O)C2CCC(Nc3nccc(C4C=Cc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CC[C@H](C)[C@@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(OC(=O)CCC(=O)O)CC3)CC2)n1.
What is the InChIKey of [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid?
The InChIKey is KBPKFRSZXXUIKX-JLADIAFVSA-N. The full InChI is InChI=1S/C35H48N4O6S.C34H48N6O6S.C32H41N5O8S/c1-22(2)32(36)34(41)45-26-14-10-24(11-15-26)33(40)23-8-12-25(13-9-23)38-35-37-19-18-30(39-35)28-16-17-29-27(28)6-4-7-31(29)44-20-5-21-46(3,42)43;1-4-23(2)31(35)33(42)46-26-14-18-39(19-15-26)32(41)24-9-11-25(12-10-24)37-34-36-17-13-30(38-34)40-20-16-27-28(40)7-5-8-29(27)45-21-6-22-47(3,43)44;1-46(42,43)21-3-20-44-27-5-2-4-26-25(27)15-19-37(26)28-12-16-33-32(35-28)34-23-8-6-22(7-9-23)31(41)36-17-13-24(14-18-36)45-30(40)11-10-29(38)39/h4,6-7,16-19,22-26,28,32H,5,8-15,20-21,36H2,1-3H3,(H,37,38,39);5,7-8,13,16-17,20,23-26,31H,4,6,9-12,14-15,18-19,21-22,35H2,1-3H3,(H,36,37,38);2,4-5,12,15-16,19,22-24H,3,6-11,13-14,17-18,20-21H2,1H3,(H,38,39)(H,33,34,35)/t23?,24?,25?,26?,28?,32-;23-,24?,25?,31+;/m10./s1.
What are the key properties of [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid?
[4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid has a molecular weight of 1977.49 g/mol, XLogP of 12.79, 39 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[4-(3-methylsulfonylpropoxy)-1H-inden-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl] (2R)-2-amino-3-methylbutanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate;4-[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 159087330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).