(2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H45ClN2O5 — CID 118334218

IUPAC(2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c2c1-c1ccc(cc1)OC(c1ccc(Cl)cc1)CCCCOC1(C)CCN2CC1
InChIInChI=1S/C36H45ClN2O5/c1-23-30-26-12-16-28(17-13-26)43-29(25-10-14-27(37)15-11-25)9-7-8-22-42-36(6)18-20-39(21-19-36)32(30)31(24(2)38-23)33(34(40)41)44-35(3,4)5/h10-17,29,33H,7-9,18-22H2,1-6H3,(H,40,41)/t29?,33-/m0/s1
InChIKeyBJHJBKWCCDGOAQ-CJEZNJPTSA-N
MW621.22 g/mol
LogP8.64
Rot. Bonds4

About (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118334218) has the molecular formula C36H45ClN2O5 and a molecular weight of 621.22 g/mol. Its IUPAC name is (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118334218
Molecular FormulaC36H45ClN2O5
Molecular Weight621.22 g/mol
Exact Mass620.30
IUPAC Name(2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c2c1-c1ccc(cc1)OC(c1ccc(Cl)cc1)CCCCOC1(C)CCN2CC1
InChIInChI=1S/C36H45ClN2O5/c1-23-30-26-12-16-28(17-13-26)43-29(25-10-14-27(37)15-11-25)9-7-8-22-42-36(6)18-20-39(21-19-36)32(30)31(24(2)38-23)33(34(40)41)44-35(3,4)5/h10-17,29,33H,7-9,18-22H2,1-6H3,(H,40,41)/t29?,33-/m0/s1
InChIKeyBJHJBKWCCDGOAQ-CJEZNJPTSA-N
XLogP8.64
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.22
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118334218) is (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c2c1-c1ccc(cc1)OC(c1ccc(Cl)cc1)CCCCOC1(C)CCN2CC1.
What is the InChIKey of (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BJHJBKWCCDGOAQ-CJEZNJPTSA-N. The full InChI is InChI=1S/C36H45ClN2O5/c1-23-30-26-12-16-28(17-13-26)43-29(25-10-14-27(37)15-11-25)9-7-8-22-42-36(6)18-20-39(21-19-36)32(30)31(24(2)38-23)33(34(40)41)44-35(3,4)5/h10-17,29,33H,7-9,18-22H2,1-6H3,(H,40,41)/t29?,33-/m0/s1.
What are the key properties of (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 621.22 g/mol, XLogP of 8.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118334218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).