4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid

C52H60N6O6 — CID 176939808

IUPAC4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCC[C@@H]1c1ccc(C(=O)O)cc1NC1CC1Cc1cc(OC)c(CN2CCCC[C@H]2c2ccc(C(=O)O)cc2NC2CC2)c2cc[nH]c12
InChIInChI=1S/C52H60N6O6/c1-30-22-47(63-2)40(36-16-18-53-49(30)36)28-57-20-7-5-9-46(57)39-15-11-32(52(61)62)25-44(39)56-42-26-33(42)23-34-27-48(64-3)41(37-17-19-54-50(34)37)29-58-21-6-4-8-45(58)38-14-10-31(51(59)60)24-43(38)55-35-12-13-35/h10-11,14-19,22,24-25,27,33,35,42,45-46,53-56H,4-9,12-13,20-21,23,26,28-29H2,1-3H3,(H,59,60)(H,61,62)/t33?,42?,45-,46+/m0/s1
InChIKeyKNULUROUJROZKP-MXVIZPFHSA-N
MW865.09 g/mol
LogP10.44
Rot. Bonds16

About 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid

4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid (PubChem CID 176939808) has the molecular formula C52H60N6O6 and a molecular weight of 865.09 g/mol. Its IUPAC name is 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid.

Molecular Properties

Compound Name4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid
PubChem CID176939808
Molecular FormulaC52H60N6O6
Molecular Weight865.09 g/mol
Exact Mass864.46
IUPAC Name4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCC[C@@H]1c1ccc(C(=O)O)cc1NC1CC1Cc1cc(OC)c(CN2CCCC[C@H]2c2ccc(C(=O)O)cc2NC2CC2)c2cc[nH]c12
InChIInChI=1S/C52H60N6O6/c1-30-22-47(63-2)40(36-16-18-53-49(30)36)28-57-20-7-5-9-46(57)39-15-11-32(52(61)62)25-44(39)56-42-26-33(42)23-34-27-48(64-3)41(37-17-19-54-50(34)37)29-58-21-6-4-8-45(58)38-14-10-31(51(59)60)24-43(38)55-35-12-13-35/h10-11,14-19,22,24-25,27,33,35,42,45-46,53-56H,4-9,12-13,20-21,23,26,28-29H2,1-3H3,(H,59,60)(H,61,62)/t33?,42?,45-,46+/m0/s1
InChIKeyKNULUROUJROZKP-MXVIZPFHSA-N
XLogP10.44
TPSA155.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 510.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid with MolForge

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Related Compounds

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane
CID 176939697
ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
CID 176939939
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 166762650
4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
CID 174345665
(1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid
CID 164586407
2-amino-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176939626
2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176842182
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458
(1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid
CID 164586413

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid?
The IUPAC name of 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid (CID 176939808) is 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid.
What is the SMILES notation for 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid?
The canonical SMILES for 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCCC[C@@H]1c1ccc(C(=O)O)cc1NC1CC1Cc1cc(OC)c(CN2CCCC[C@H]2c2ccc(C(=O)O)cc2NC2CC2)c2cc[nH]c12.
What is the InChIKey of 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid?
The InChIKey is KNULUROUJROZKP-MXVIZPFHSA-N. The full InChI is InChI=1S/C52H60N6O6/c1-30-22-47(63-2)40(36-16-18-53-49(30)36)28-57-20-7-5-9-46(57)39-15-11-32(52(61)62)25-44(39)56-42-26-33(42)23-34-27-48(64-3)41(37-17-19-54-50(34)37)29-58-21-6-4-8-45(58)38-14-10-31(51(59)60)24-43(38)55-35-12-13-35/h10-11,14-19,22,24-25,27,33,35,42,45-46,53-56H,4-9,12-13,20-21,23,26,28-29H2,1-3H3,(H,59,60)(H,61,62)/t33?,42?,45-,46+/m0/s1.
What are the key properties of 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid?
4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid has a molecular weight of 865.09 g/mol, XLogP of 10.44, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid is sourced from PubChem (CID 176939808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).