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

C187H218N26O38S — CID 160874597

IUPAC2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(=O)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CC(Oc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CC(c3ccccc3)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CSC[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](OC)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2Cc3ccccc3[C@H]2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C35H40N4O6.C34H39N5O7.C32H34N4O5.C30H38N4O7.C28H33N5O7.C28H34N4O6S/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;1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37;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;1-18-5-3-4-6-21(18)29-28(37)30-22-8-7-20(13-24(22)38-2)14-25(33)32-17-39-16-23(32)27(36)31-11-9-19(10-12-31)15-26(34)35/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);4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39);3-8,13,23H,9-12,14-17H2,1-2H3,(H,36,37)(H2,29,30,39);3-8,13,19,23H,9-12,14-17H2,1-2H3,(H,34,35)(H2,29,30,37)/t27?,30-;26?,29-;30-;22-,25-;2*23-/m000000/s1
InChIKeySMFHSBZDKLQOBN-VGRSBOBPSA-N
MW3470.01 g/mol
LogP22.65
Rot. Bonds51

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

2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 160874597) has the molecular formula C187H218N26O38S and a molecular weight of 3470.01 g/mol. Its IUPAC name is 2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid
PubChem CID160874597
Molecular FormulaC187H218N26O38S
Molecular Weight3470.01 g/mol
Exact Mass3467.56
IUPAC Name2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(=O)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CC(Oc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CC(c3ccccc3)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CSC[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](OC)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2Cc3ccccc3[C@H]2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C35H40N4O6.C34H39N5O7.C32H34N4O5.C30H38N4O7.C28H33N5O7.C28H34N4O6S/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;1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37;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;1-18-5-3-4-6-21(18)29-28(37)30-22-8-7-20(13-24(22)38-2)14-25(33)32-17-39-16-23(32)27(36)31-11-9-19(10-12-31)15-26(34)35/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);4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39);3-8,13,23H,9-12,14-17H2,1-2H3,(H,36,37)(H2,29,30,39);3-8,13,19,23H,9-12,14-17H2,1-2H3,(H,34,35)(H2,29,30,37)/t27?,30-;26?,29-;30-;22-,25-;2*23-/m000000/s1
InChIKeySMFHSBZDKLQOBN-VGRSBOBPSA-N
XLogP22.65
TPSA802.46 Ų
H-Bond Donors18
H-Bond Acceptors35
Rotatable Bonds51
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003470.01
LogP ≤ 522.65
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1035

Analyze 2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid (CID 160874597) is 2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-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-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid is COc1cc(CC(=O)N2CC(=O)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CC(Oc3ccccc3)C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CC(c3ccccc3)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2CSC[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](OC)C[C@H]2C(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2Cc3ccccc3[C@H]2C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is SMFHSBZDKLQOBN-VGRSBOBPSA-N. The full InChI is InChI=1S/C35H40N4O6.C34H39N5O7.C32H34N4O5.C30H38N4O7.C28H33N5O7.C28H34N4O6S/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;1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37;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;1-18-5-3-4-6-21(18)29-28(37)30-22-8-7-20(13-24(22)38-2)14-25(33)32-17-39-16-23(32)27(36)31-11-9-19(10-12-31)15-26(34)35/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);4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39);3-8,13,23H,9-12,14-17H2,1-2H3,(H,36,37)(H2,29,30,39);3-8,13,19,23H,9-12,14-17H2,1-2H3,(H,34,35)(H2,29,30,37)/t27?,30-;26?,29-;30-;22-,25-;2*23-/m000000/s1.
What are the key properties of 2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 3470.01 g/mol, XLogP of 22.65, 51 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,4S)-4-methoxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid;2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-oxopyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid;2-[4-[(2S)-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-[(4R)-3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]acetic acid;2-[1-[(1S)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 160874597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).