5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

C112H125ClFN17O22 — CID 159610954

IUPAC5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CCC[C@H]2CNc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CCC[C@H]2COc2ccc(C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1F.COc1cc(CC(=O)N2CCC[C@H]2COc2ncc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H32N4O5.C28H29ClN4O6.C28H37N5O5.C27H27FN4O6/c1-19-6-3-4-8-24(19)31-29(37)32-25-14-9-20(16-26(25)38-2)17-27(34)33-15-5-7-23(33)18-30-22-12-10-21(11-13-22)28(35)36;1-17-6-3-4-8-22(17)31-28(37)32-23-10-9-18(12-24(23)38-2)13-25(34)33-11-5-7-20(33)16-39-26-21(29)14-19(15-30-26)27(35)36;1-20-6-3-4-8-23(20)29-28(37)30-24-10-9-21(16-25(24)38-2)17-26(34)33-11-5-7-22(33)18-31-12-14-32(15-13-31)19-27(35)36;1-37-23-13-17(8-10-22(23)31-27(36)30-21-7-3-2-6-20(21)28)14-25(33)32-12-4-5-19(32)16-38-24-11-9-18(15-29-24)26(34)35/h3-4,6,8-14,16,23,30H,5,7,15,17-18H2,1-2H3,(H,35,36)(H2,31,32,37);3-4,6,8-10,12,14-15,20H,5,7,11,13,16H2,1-2H3,(H,35,36)(H2,31,32,37);3-4,6,8-10,16,22H,5,7,11-15,17-19H2,1-2H3,(H,35,36)(H2,29,30,37);2-3,6-11,13,15,19H,4-5,12,14,16H2,1H3,(H,34,35)(H2,30,31,36)/t23-;20-;;19-/m00.0/s1
InChIKeyMMRKSGBNGTUXTL-AVOJNBDTSA-N
MW2115.78 g/mol
LogP17.07
Rot. Bonds36

About 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 159610954) has the molecular formula C112H125ClFN17O22 and a molecular weight of 2115.78 g/mol. Its IUPAC name is 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID159610954
Molecular FormulaC112H125ClFN17O22
Molecular Weight2115.78 g/mol
Exact Mass2113.89
IUPAC Name5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CCC[C@H]2CNc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CCC[C@H]2COc2ccc(C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1F.COc1cc(CC(=O)N2CCC[C@H]2COc2ncc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H32N4O5.C28H29ClN4O6.C28H37N5O5.C27H27FN4O6/c1-19-6-3-4-8-24(19)31-29(37)32-25-14-9-20(16-26(25)38-2)17-27(34)33-15-5-7-23(33)18-30-22-12-10-21(11-13-22)28(35)36;1-17-6-3-4-8-22(17)31-28(37)32-23-10-9-18(12-24(23)38-2)13-25(34)33-11-5-7-20(33)16-39-26-21(29)14-19(15-30-26)27(35)36;1-20-6-3-4-8-23(20)29-28(37)30-24-10-9-21(16-25(24)38-2)17-26(34)33-11-5-7-22(33)18-31-12-14-32(15-13-31)19-27(35)36;1-37-23-13-17(8-10-22(23)31-27(36)30-21-7-3-2-6-20(21)28)14-25(33)32-12-4-5-19(32)16-38-24-11-9-18(15-29-24)26(34)35/h3-4,6,8-14,16,23,30H,5,7,15,17-18H2,1-2H3,(H,35,36)(H2,31,32,37);3-4,6,8-10,12,14-15,20H,5,7,11,13,16H2,1-2H3,(H,35,36)(H2,31,32,37);3-4,6,8-10,16,22H,5,7,11-15,17-19H2,1-2H3,(H,35,36)(H2,29,30,37);2-3,6-11,13,15,19H,4-5,12,14,16H2,1H3,(H,34,35)(H2,30,31,36)/t23-;20-;;19-/m00.0/s1
InChIKeyMMRKSGBNGTUXTL-AVOJNBDTSA-N
XLogP17.07
TPSA494.63 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002115.78
LogP ≤ 517.07
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Analyze 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
dimethyl 4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylate
CID 86595077
ethyl 3-methoxy-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 91051404
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
CID 58828992
2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
CID 23644723
1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
CID 69333709
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid
CID 23647850
4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 20738145
S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate
CID 87787509

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (CID 159610954) is 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CCC[C@H]2CNc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CCC[C@H]2COc2ccc(C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1F.COc1cc(CC(=O)N2CCC[C@H]2COc2ncc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is MMRKSGBNGTUXTL-AVOJNBDTSA-N. The full InChI is InChI=1S/C29H32N4O5.C28H29ClN4O6.C28H37N5O5.C27H27FN4O6/c1-19-6-3-4-8-24(19)31-29(37)32-25-14-9-20(16-26(25)38-2)17-27(34)33-15-5-7-23(33)18-30-22-12-10-21(11-13-22)28(35)36;1-17-6-3-4-8-22(17)31-28(37)32-23-10-9-18(12-24(23)38-2)13-25(34)33-11-5-7-20(33)16-39-26-21(29)14-19(15-30-26)27(35)36;1-20-6-3-4-8-23(20)29-28(37)30-24-10-9-21(16-25(24)38-2)17-26(34)33-11-5-7-22(33)18-31-12-14-32(15-13-31)19-27(35)36;1-37-23-13-17(8-10-22(23)31-27(36)30-21-7-3-2-6-20(21)28)14-25(33)32-12-4-5-19(32)16-38-24-11-9-18(15-29-24)26(34)35/h3-4,6,8-14,16,23,30H,5,7,15,17-18H2,1-2H3,(H,35,36)(H2,31,32,37);3-4,6,8-10,12,14-15,20H,5,7,11,13,16H2,1-2H3,(H,35,36)(H2,31,32,37);3-4,6,8-10,16,22H,5,7,11-15,17-19H2,1-2H3,(H,35,36)(H2,29,30,37);2-3,6-11,13,15,19H,4-5,12,14,16H2,1H3,(H,34,35)(H2,30,31,36)/t23-;20-;;19-/m00.0/s1.
What are the key properties of 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 2115.78 g/mol, XLogP of 17.07, 36 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid;4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]benzoic acid;2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 159610954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).