benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide

C142H164N26O31 — CID 159155501

IUPACbenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nnc(Cc2ccc3c(c2)OCO3)o1.CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1noc(Cc2ccc3c(c2)OCO3)n1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)C(c4ccccc4)N(C)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)N[C@H](C(C)C)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(=O)[nH]n(Cc4ccccc4)c3=O)C(C)C)o2)c1
InChIInChI=1S/2C33H39N5O8.C27H29N5O5.C26H28N6O5.C23H29N5O5/c1-19(2)27(29(39)30-34-26(46-37-30)16-22-12-13-24-25(15-22)45-18-44-24)35-31(40)23-11-8-14-38(23)32(41)28(20(3)4)36-33(42)43-17-21-9-6-5-7-10-21;1-19(2)27(29(39)31-37-36-26(46-31)16-22-12-13-24-25(15-22)45-18-44-24)34-30(40)23-11-8-14-38(23)32(41)28(20(3)4)35-33(42)43-17-21-9-6-5-7-10-21;1-16(2)22(24(34)25-30-29-21(37-25)14-18-10-8-9-17(3)13-18)28-20(33)15-32-26(35)23(31(4)27(32)36)19-11-6-5-7-12-19;1-16(2)22(23(34)24-29-28-21(37-24)13-19-11-7-8-17(3)12-19)27-20(33)15-31-25(35)30-32(26(31)36)14-18-9-5-4-6-10-18;1-12(2)18(24-16(29)11-28-22(31)19(13(3)4)25-23(28)32)20(30)21-27-26-17(33-21)10-15-8-6-7-14(5)9-15/h5-7,9-10,12-13,15,19-20,23,27-28H,8,11,14,16-18H2,1-4H3,(H,35,40)(H,36,42);5-7,9-10,12-13,15,19-20,23,27-28H,8,11,14,16-18H2,1-4H3,(H,34,40)(H,35,42);5-13,16,22-23H,14-15H2,1-4H3,(H,28,33);4-12,16,22H,13-15H2,1-3H3,(H,27,33)(H,30,35);6-9,12-13,18-19H,10-11H2,1-5H3,(H,24,29)(H,25,32)/t2*23-,27-,28-;22-,23?;22-;18-,19+/m00000/s1
InChIKeyKJVMAYDFEDQHLT-CNPZGQAYSA-N
MW2731.02 g/mol
LogP13.80
Rot. Bonds52

About benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide

benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide (PubChem CID 159155501) has the molecular formula C142H164N26O31 and a molecular weight of 2731.02 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
PubChem CID159155501
Molecular FormulaC142H164N26O31
Molecular Weight2731.02 g/mol
Exact Mass2729.21
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nnc(Cc2ccc3c(c2)OCO3)o1.CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1noc(Cc2ccc3c(c2)OCO3)n1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)C(c4ccccc4)N(C)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)N[C@H](C(C)C)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(=O)[nH]n(Cc4ccccc4)c3=O)C(C)C)o2)c1
InChIInChI=1S/2C33H39N5O8.C27H29N5O5.C26H28N6O5.C23H29N5O5/c1-19(2)27(29(39)30-34-26(46-37-30)16-22-12-13-24-25(15-22)45-18-44-24)35-31(40)23-11-8-14-38(23)32(41)28(20(3)4)36-33(42)43-17-21-9-6-5-7-10-21;1-19(2)27(29(39)31-37-36-26(46-31)16-22-12-13-24-25(15-22)45-18-44-24)34-30(40)23-11-8-14-38(23)32(41)28(20(3)4)35-33(42)43-17-21-9-6-5-7-10-21;1-16(2)22(24(34)25-30-29-21(37-25)14-18-10-8-9-17(3)13-18)28-20(33)15-32-26(35)23(31(4)27(32)36)19-11-6-5-7-12-19;1-16(2)22(23(34)24-29-28-21(37-24)13-19-11-7-8-17(3)12-19)27-20(33)15-31-25(35)30-32(26(31)36)14-18-9-5-4-6-10-18;1-12(2)18(24-16(29)11-28-22(31)19(13(3)4)25-23(28)32)20(30)21-27-26-17(33-21)10-15-8-6-7-14(5)9-15/h5-7,9-10,12-13,15,19-20,23,27-28H,8,11,14,16-18H2,1-4H3,(H,35,40)(H,36,42);5-7,9-10,12-13,15,19-20,23,27-28H,8,11,14,16-18H2,1-4H3,(H,34,40)(H,35,42);5-13,16,22-23H,14-15H2,1-4H3,(H,28,33);4-12,16,22H,13-15H2,1-3H3,(H,27,33)(H,30,35);6-9,12-13,18-19H,10-11H2,1-5H3,(H,24,29)(H,25,32)/t2*23-,27-,28-;22-,23?;22-;18-,19+/m00000/s1
InChIKeyKJVMAYDFEDQHLT-CNPZGQAYSA-N
XLogP13.80
TPSA729.47 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds52
Heavy Atoms199
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002731.02
LogP ≤ 513.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide (CID 159155501) is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nnc(Cc2ccc3c(c2)OCO3)o1.CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1noc(Cc2ccc3c(c2)OCO3)n1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)C(c4ccccc4)N(C)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)N[C@H](C(C)C)C3=O)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(=O)[nH]n(Cc4ccccc4)c3=O)C(C)C)o2)c1.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
The InChIKey is KJVMAYDFEDQHLT-CNPZGQAYSA-N. The full InChI is InChI=1S/2C33H39N5O8.C27H29N5O5.C26H28N6O5.C23H29N5O5/c1-19(2)27(29(39)30-34-26(46-37-30)16-22-12-13-24-25(15-22)45-18-44-24)35-31(40)23-11-8-14-38(23)32(41)28(20(3)4)36-33(42)43-17-21-9-6-5-7-10-21;1-19(2)27(29(39)31-37-36-26(46-31)16-22-12-13-24-25(15-22)45-18-44-24)34-30(40)23-11-8-14-38(23)32(41)28(20(3)4)35-33(42)43-17-21-9-6-5-7-10-21;1-16(2)22(24(34)25-30-29-21(37-25)14-18-10-8-9-17(3)13-18)28-20(33)15-32-26(35)23(31(4)27(32)36)19-11-6-5-7-12-19;1-16(2)22(23(34)24-29-28-21(37-24)13-19-11-7-8-17(3)12-19)27-20(33)15-31-25(35)30-32(26(31)36)14-18-9-5-4-6-10-18;1-12(2)18(24-16(29)11-28-22(31)19(13(3)4)25-23(28)32)20(30)21-27-26-17(33-21)10-15-8-6-7-14(5)9-15/h5-7,9-10,12-13,15,19-20,23,27-28H,8,11,14,16-18H2,1-4H3,(H,35,40)(H,36,42);5-7,9-10,12-13,15,19-20,23,27-28H,8,11,14,16-18H2,1-4H3,(H,34,40)(H,35,42);5-13,16,22-23H,14-15H2,1-4H3,(H,28,33);4-12,16,22H,13-15H2,1-3H3,(H,27,33)(H,30,35);6-9,12-13,18-19H,10-11H2,1-5H3,(H,24,29)(H,25,32)/t2*23-,27-,28-;22-,23?;22-;18-,19+/m00000/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide has a molecular weight of 2731.02 g/mol, XLogP of 13.80, 52 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-(1-benzyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;2-(3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 159155501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).