2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid

C87H102N14O18 — CID 159237285

IUPAC2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(O)CC2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CCCC2C(=O)N2CCN(C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2Cc3ccccc3C2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C32H34N4O5.C28H35N5O7.C27H33N5O6/c1-21-6-2-5-9-27(21)34-32(41)33-25-12-10-22(11-13-25)18-28(37)36-20-24-7-3-4-8-26(24)30(36)31(40)35-16-14-23(15-17-35)19-29(38)39;1-18-5-3-4-6-21(18)29-28(39)30-22-8-7-19(13-24(22)40-2)14-25(35)33-16-20(34)15-23(33)27(38)32-11-9-31(10-12-32)17-26(36)37;1-18-6-3-4-7-20(18)28-26(35)29-21-10-9-19(16-23(21)38-2)17-24(33)32-11-5-8-22(32)25(34)30-12-14-31(15-13-30)27(36)37/h2-13,23,30H,14-20H2,1H3,(H,38,39)(H2,33,34,41);3-8,13,20,23,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,29,30,39);3-4,6-7,9-10,16,22H,5,8,11-15,17H2,1-2H3,(H,36,37)(H2,28,29,35)
InChIKeyKTQGQKRGYOPUGF-UHFFFAOYSA-N
MW1631.85 g/mol
LogP9.36
Rot. Bonds21

About 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid

2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 159237285) has the molecular formula C87H102N14O18 and a molecular weight of 1631.85 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid
PubChem CID159237285
Molecular FormulaC87H102N14O18
Molecular Weight1631.85 g/mol
Exact Mass1630.75
IUPAC Name2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(O)CC2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CCCC2C(=O)N2CCN(C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2Cc3ccccc3C2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C32H34N4O5.C28H35N5O7.C27H33N5O6/c1-21-6-2-5-9-27(21)34-32(41)33-25-12-10-22(11-13-25)18-28(37)36-20-24-7-3-4-8-26(24)30(36)31(40)35-16-14-23(15-17-35)19-29(38)39;1-18-5-3-4-6-21(18)29-28(39)30-22-8-7-19(13-24(22)40-2)14-25(35)33-16-20(34)15-23(33)27(38)32-11-9-31(10-12-32)17-26(36)37;1-18-6-3-4-7-20(18)28-26(35)29-21-10-9-19(16-23(21)38-2)17-24(33)32-11-5-8-22(32)25(34)30-12-14-31(15-13-30)27(36)37/h2-13,23,30H,14-20H2,1H3,(H,38,39)(H2,33,34,41);3-8,13,20,23,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,29,30,39);3-4,6-7,9-10,16,22H,5,8,11-15,17H2,1-2H3,(H,36,37)(H2,28,29,35)
InChIKeyKTQGQKRGYOPUGF-UHFFFAOYSA-N
XLogP9.36
TPSA402.32 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001631.85
LogP ≤ 59.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-(1-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperidin-4-yl)acetic acid
CID 23647839
2-(4-{[(2S,3S)-3-hydroxy-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647845
2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-octahydro-1H-indol-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647852
2-(4-{[(2S,4R)-4-methoxy-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647837
2-(1-{[(2S,4R)-4-methoxy-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperidin-4-yl)acetic acid
CID 23647838
2-(4-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23644721
2-(4-{[(2S,4S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-(naphthalen-2-yloxy)pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23644722
2-(4-{[(2S,3S)-3-(benzyloxy)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23644723
2-(4-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)propanoic acid
CID 23644724
2-(4-{[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647840
2-(1-{[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperidin-4-yl)acetic acid
CID 23647841
2-(4-{[(2S,3R,4S)-3,4-dihydroxy-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647843

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid (CID 159237285) is 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid is COc1cc(CC(=O)N2CC(O)CC2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CCCC2C(=O)N2CCN(C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2Cc3ccccc3C2C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is KTQGQKRGYOPUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5.C28H35N5O7.C27H33N5O6/c1-21-6-2-5-9-27(21)34-32(41)33-25-12-10-22(11-13-25)18-28(37)36-20-24-7-3-4-8-26(24)30(36)31(40)35-16-14-23(15-17-35)19-29(38)39;1-18-5-3-4-6-21(18)29-28(39)30-22-8-7-19(13-24(22)40-2)14-25(35)33-16-20(34)15-23(33)27(38)32-11-9-31(10-12-32)17-26(36)37;1-18-6-3-4-7-20(18)28-26(35)29-21-10-9-19(16-23(21)38-2)17-24(33)32-11-5-8-22(32)25(34)30-12-14-31(15-13-30)27(36)37/h2-13,23,30H,14-20H2,1H3,(H,38,39)(H2,33,34,41);3-8,13,20,23,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,29,30,39);3-4,6-7,9-10,16,22H,5,8,11-15,17H2,1-2H3,(H,36,37)(H2,28,29,35).
What are the key properties of 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 1631.85 g/mol, XLogP of 9.36, 21 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;4-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 159237285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).