2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid

C101H113N13O18 — CID 161104299

IUPAC2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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(c3ccccc3)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@H](Oc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2Cc3ccccc3C2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C35H40N4O6.C34H39N5O7.C32H34N4O5/c1-23-8-6-7-11-28(23)36-35(44)37-29-13-12-25(18-31(29)45-2)19-32(40)39-22-27(26-9-4-3-5-10-26)21-30(39)34(43)38-16-14-24(15-17-38)20-33(41)42;1-23-8-6-7-11-27(23)35-34(44)36-28-13-12-24(18-30(28)45-2)19-31(40)39-21-26(46-25-9-4-3-5-10-25)20-29(39)33(43)38-16-14-37(15-17-38)22-32(41)42;1-21-6-2-5-9-27(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/h3-13,18,24,27,30H,14-17,19-22H2,1-2H3,(H,41,42)(H2,36,37,44);3-13,18,26,29H,14-17,19-22H2,1-2H3,(H,41,42)(H2,35,36,44);2-13,23,30H,14-20H2,1H3,(H,38,39)(H2,33,34,41)/t27?,30-;26-,29+;/m01./s1
InChIKeyUIVNTBJSXNSOLM-SHYYMWLHSA-N
MW1797.09 g/mol
LogP13.73
Rot. Bonds26

About 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid

2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 161104299) has the molecular formula C101H113N13O18 and a molecular weight of 1797.09 g/mol. Its IUPAC name is 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid
PubChem CID161104299
Molecular FormulaC101H113N13O18
Molecular Weight1797.09 g/mol
Exact Mass1795.83
IUPAC Name2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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(c3ccccc3)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@H](Oc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2Cc3ccccc3C2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C35H40N4O6.C34H39N5O7.C32H34N4O5/c1-23-8-6-7-11-28(23)36-35(44)37-29-13-12-25(18-31(29)45-2)19-32(40)39-22-27(26-9-4-3-5-10-26)21-30(39)34(43)38-16-14-24(15-17-38)20-33(41)42;1-23-8-6-7-11-27(23)35-34(44)36-28-13-12-24(18-30(28)45-2)19-31(40)39-21-26(46-25-9-4-3-5-10-25)20-29(39)33(43)38-16-14-37(15-17-38)22-32(41)42;1-21-6-2-5-9-27(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/h3-13,18,24,27,30H,14-17,19-22H2,1-2H3,(H,41,42)(H2,36,37,44);3-13,18,26,29H,14-17,19-22H2,1-2H3,(H,41,42)(H2,35,36,44);2-13,23,30H,14-20H2,1H3,(H,38,39)(H2,33,34,41)/t27?,30-;26-,29+;/m01./s1
InChIKeyUIVNTBJSXNSOLM-SHYYMWLHSA-N
XLogP13.73
TPSA388.08 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001797.09
LogP ≤ 513.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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)-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-(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-(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,4S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-phenoxypyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647844
2-[4-({2-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-2,3-dihydro-1H-isoindol-1-yl}carbonyl)piperazin-1-yl]acetic acid
CID 23647850
2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-2,3-dihydro-1H-indol-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647851
2-(4-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)-2-methylpropanoic acid
CID 23647854

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid (CID 161104299) is 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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(c3ccccc3)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@H](Oc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=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-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is UIVNTBJSXNSOLM-SHYYMWLHSA-N. The full InChI is InChI=1S/C35H40N4O6.C34H39N5O7.C32H34N4O5/c1-23-8-6-7-11-28(23)36-35(44)37-29-13-12-25(18-31(29)45-2)19-32(40)39-22-27(26-9-4-3-5-10-26)21-30(39)34(43)38-16-14-24(15-17-38)20-33(41)42;1-23-8-6-7-11-27(23)35-34(44)36-28-13-12-24(18-30(28)45-2)19-31(40)39-21-26(46-25-9-4-3-5-10-25)20-29(39)33(43)38-16-14-37(15-17-38)22-32(41)42;1-21-6-2-5-9-27(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/h3-13,18,24,27,30H,14-17,19-22H2,1-2H3,(H,41,42)(H2,36,37,44);3-13,18,26,29H,14-17,19-22H2,1-2H3,(H,41,42)(H2,35,36,44);2-13,23,30H,14-20H2,1H3,(H,38,39)(H2,33,34,41)/t27?,30-;26-,29+;/m01./s1.
What are the key properties of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[1-[2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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 1797.09 g/mol, XLogP of 13.73, 26 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[1-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylpyrrolidine-2-carbonyl]piperidin-4-yl]acetic 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 161104299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).