(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid

C204H261Cl2N21O28 — CID 159565922

IUPAC(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
SMILESCC(C)Oc1ccccc1[C@@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.CC(C)Oc1ccccc1[C@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.COc1ccc([C@@H](C(=O)O)N2CCC(C(=O)CCCCc3ccc4c(n3)NCCC4)CC2)c(OC(C)C)c1.COc1ccc([C@H](C(=O)O)N2CCC(C(=O)CCCCc3ccc4c(n3)NCCC4)CC2)c(OC(C)C)c1.O=C(O)[C@@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccccc1OC1CC1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1
InChIInChI=1S/2C30H41N3O5.C30H37N3O4.2C30H39N3O4.2C27H32ClN3O3/c2*1-20(2)38-27-19-24(37-3)12-13-25(27)28(30(35)36)33-17-14-21(15-18-33)26(34)9-5-4-8-23-11-10-22-7-6-16-31-29(22)32-23;34-29(32-15-13-20(14-16-32)17-23-10-9-21-5-1-3-7-26(21)31-23)22-18-33(19-22)28(30(35)36)25-6-2-4-8-27(25)37-24-11-12-24;2*1-20(2)37-27-10-6-4-8-25(27)28(30(35)36)33-18-23(19-33)29(34)32-15-13-21(14-16-32)17-24-12-11-22-7-3-5-9-26(22)31-24;2*28-23-7-3-2-6-22(23)25(27(33)34)31-16-20(17-31)26(32)30-13-11-18(12-14-30)15-21-10-9-19-5-1-4-8-24(19)29-21/h2*10-13,19-21,28H,4-9,14-18H2,1-3H3,(H,31,32)(H,35,36);2,4,6,8-10,20,22,24,28H,1,3,5,7,11-19H2,(H,35,36);2*4,6,8,10-12,20-21,23,28H,3,5,7,9,13-19H2,1-2H3,(H,35,36);2*2-3,6-7,9-10,18,20,25H,1,4-5,8,11-17H2,(H,33,34)/t5*28-;2*25-/m1011010/s1
InChIKeyMHEPVWKOWPDXAY-ICMURBQMSA-N
MW3526.36 g/mol
LogP31.03
Rot. Bonds60

About (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid

(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid (PubChem CID 159565922) has the molecular formula C204H261Cl2N21O28 and a molecular weight of 3526.36 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
PubChem CID159565922
Molecular FormulaC204H261Cl2N21O28
Molecular Weight3526.36 g/mol
Exact Mass3522.90
IUPAC Name(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
SMILESCC(C)Oc1ccccc1[C@@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.CC(C)Oc1ccccc1[C@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.COc1ccc([C@@H](C(=O)O)N2CCC(C(=O)CCCCc3ccc4c(n3)NCCC4)CC2)c(OC(C)C)c1.COc1ccc([C@H](C(=O)O)N2CCC(C(=O)CCCCc3ccc4c(n3)NCCC4)CC2)c(OC(C)C)c1.O=C(O)[C@@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccccc1OC1CC1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1
InChIInChI=1S/2C30H41N3O5.C30H37N3O4.2C30H39N3O4.2C27H32ClN3O3/c2*1-20(2)38-27-19-24(37-3)12-13-25(27)28(30(35)36)33-17-14-21(15-18-33)26(34)9-5-4-8-23-11-10-22-7-6-16-31-29(22)32-23;34-29(32-15-13-20(14-16-32)17-23-10-9-21-5-1-3-7-26(21)31-23)22-18-33(19-22)28(30(35)36)25-6-2-4-8-27(25)37-24-11-12-24;2*1-20(2)37-27-10-6-4-8-25(27)28(30(35)36)33-18-23(19-33)29(34)32-15-13-21(14-16-32)17-24-12-11-22-7-3-5-9-26(22)31-24;2*28-23-7-3-2-6-22(23)25(27(33)34)31-16-20(17-31)26(32)30-13-11-18(12-14-30)15-21-10-9-19-5-1-4-8-24(19)29-21/h2*10-13,19-21,28H,4-9,14-18H2,1-3H3,(H,31,32)(H,35,36);2,4,6,8-10,20,22,24,28H,1,3,5,7,11-19H2,(H,35,36);2*4,6,8,10-12,20-21,23,28H,3,5,7,9,13-19H2,1-2H3,(H,35,36);2*2-3,6-7,9-10,18,20,25H,1,4-5,8,11-17H2,(H,33,34)/t5*28-;2*25-/m1011010/s1
InChIKeyMHEPVWKOWPDXAY-ICMURBQMSA-N
XLogP31.03
TPSA598.37 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds60
Heavy Atoms255
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003526.36
LogP ≤ 531.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid (CID 159565922) is (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid is CC(C)Oc1ccccc1[C@@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.CC(C)Oc1ccccc1[C@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.COc1ccc([C@@H](C(=O)O)N2CCC(C(=O)CCCCc3ccc4c(n3)NCCC4)CC2)c(OC(C)C)c1.COc1ccc([C@H](C(=O)O)N2CCC(C(=O)CCCCc3ccc4c(n3)NCCC4)CC2)c(OC(C)C)c1.O=C(O)[C@@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccccc1OC1CC1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?
The InChIKey is MHEPVWKOWPDXAY-ICMURBQMSA-N. The full InChI is InChI=1S/2C30H41N3O5.C30H37N3O4.2C30H39N3O4.2C27H32ClN3O3/c2*1-20(2)38-27-19-24(37-3)12-13-25(27)28(30(35)36)33-17-14-21(15-18-33)26(34)9-5-4-8-23-11-10-22-7-6-16-31-29(22)32-23;34-29(32-15-13-20(14-16-32)17-23-10-9-21-5-1-3-7-26(21)31-23)22-18-33(19-22)28(30(35)36)25-6-2-4-8-27(25)37-24-11-12-24;2*1-20(2)37-27-10-6-4-8-25(27)28(30(35)36)33-18-23(19-33)29(34)32-15-13-21(14-16-32)17-24-12-11-22-7-3-5-9-26(22)31-24;2*28-23-7-3-2-6-22(23)25(27(33)34)31-16-20(17-31)26(32)30-13-11-18(12-14-30)15-21-10-9-19-5-1-4-8-24(19)29-21/h2*10-13,19-21,28H,4-9,14-18H2,1-3H3,(H,31,32)(H,35,36);2,4,6,8-10,20,22,24,28H,1,3,5,7,11-19H2,(H,35,36);2*4,6,8,10-12,20-21,23,28H,3,5,7,9,13-19H2,1-2H3,(H,35,36);2*2-3,6-7,9-10,18,20,25H,1,4-5,8,11-17H2,(H,33,34)/t5*28-;2*25-/m1011010/s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?
(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid has a molecular weight of 3526.36 g/mol, XLogP of 31.03, 60 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2S)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(4-methoxy-2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 159565922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).