(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide

C145H174N14O25S — CID 161261146

IUPAC(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1cnccn1)Cc1ccc(-c2ccccc2)cc1)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1cnccn1)Cc1ccc2ccccc2c1)C(=O)[C@@]1(C)CO1.Cc1cc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1.Cc1ncc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)CC(Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1
InChIInChI=1S/C38H44N4O6.C38H45N3O6S.C36H42N4O6.C33H43N3O7/c1-25(2)20-30(36(46)38(3)24-48-38)41-37(47)29(21-26-11-13-28(14-12-26)27-8-5-4-6-9-27)22-34(44)32-10-7-19-42(32)35(45)16-15-33(43)31-23-39-17-18-40-31;1-24(2)19-30(36(45)38(4)23-47-38)40-37(46)29(20-26-12-14-28(15-13-26)27-9-6-5-7-10-27)21-33(43)31-11-8-18-41(31)35(44)17-16-32(42)34-22-39-25(3)48-34;1-23(2)17-28(34(44)36(3)22-46-36)39-35(45)27(19-24-10-11-25-7-4-5-8-26(25)18-24)20-32(42)30-9-6-16-40(30)33(43)13-12-31(41)29-21-37-14-15-38-29;1-21(2)17-26(31(40)33(4)20-42-33)34-32(41)24(13-12-23-9-6-5-7-10-23)19-29(38)27-11-8-16-36(27)30(39)15-14-28(37)25-18-22(3)43-35-25/h4-6,8-9,11-14,17-18,23,25,29-30,32H,7,10,15-16,19-22,24H2,1-3H3,(H,41,47);5-7,9-10,12-15,22,24,29-31H,8,11,16-21,23H2,1-4H3,(H,40,46);4-5,7-8,10-11,14-15,18,21,23,27-28,30H,6,9,12-13,16-17,19-20,22H2,1-3H3,(H,39,45);5-7,9-10,18,21,24,26-27H,8,11-17,19-20H2,1-4H3,(H,34,41)/t29-,30+,32+,38-;29?,30-,31-,38+;27-,28+,30+,36-;24-,26+,27+,33-/m1011/s1
InChIKeyVCOHYJMAZDDHSI-ZESTWIIVSA-N
MW2545.13 g/mol
LogP18.91
Rot. Bonds63

About (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide

(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide (PubChem CID 161261146) has the molecular formula C145H174N14O25S and a molecular weight of 2545.13 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide
PubChem CID161261146
Molecular FormulaC145H174N14O25S
Molecular Weight2545.13 g/mol
Exact Mass2543.25
IUPAC Name(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1cnccn1)Cc1ccc(-c2ccccc2)cc1)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1cnccn1)Cc1ccc2ccccc2c1)C(=O)[C@@]1(C)CO1.Cc1cc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1.Cc1ncc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)CC(Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1
InChIInChI=1S/C38H44N4O6.C38H45N3O6S.C36H42N4O6.C33H43N3O7/c1-25(2)20-30(36(46)38(3)24-48-38)41-37(47)29(21-26-11-13-28(14-12-26)27-8-5-4-6-9-27)22-34(44)32-10-7-19-42(32)35(45)16-15-33(43)31-23-39-17-18-40-31;1-24(2)19-30(36(45)38(4)23-47-38)40-37(46)29(20-26-12-14-28(15-13-26)27-9-6-5-7-10-27)21-33(43)31-11-8-18-41(31)35(44)17-16-32(42)34-22-39-25(3)48-34;1-23(2)17-28(34(44)36(3)22-46-36)39-35(45)27(19-24-10-11-25-7-4-5-8-26(25)18-24)20-32(42)30-9-6-16-40(30)33(43)13-12-31(41)29-21-37-14-15-38-29;1-21(2)17-26(31(40)33(4)20-42-33)34-32(41)24(13-12-23-9-6-5-7-10-23)19-29(38)27-11-8-16-36(27)30(39)15-14-28(37)25-18-22(3)43-35-25/h4-6,8-9,11-14,17-18,23,25,29-30,32H,7,10,15-16,19-22,24H2,1-3H3,(H,41,47);5-7,9-10,12-15,22,24,29-31H,8,11,16-21,23H2,1-4H3,(H,40,46);4-5,7-8,10-11,14-15,18,21,23,27-28,30H,6,9,12-13,16-17,19-20,22H2,1-3H3,(H,39,45);5-7,9-10,18,21,24,26-27H,8,11-17,19-20H2,1-4H3,(H,34,41)/t29-,30+,32+,38-;29?,30-,31-,38+;27-,28+,30+,36-;24-,26+,27+,33-/m1011/s1
InChIKeyVCOHYJMAZDDHSI-ZESTWIIVSA-N
XLogP18.91
TPSA543.08 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds63
Heavy Atoms185
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002545.13
LogP ≤ 518.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide?
The IUPAC name of (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide (CID 161261146) is (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide?
The canonical SMILES for (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1cnccn1)Cc1ccc(-c2ccccc2)cc1)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1cnccn1)Cc1ccc2ccccc2c1)C(=O)[C@@]1(C)CO1.Cc1cc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1.Cc1ncc(C(=O)CCC(=O)N2CCC[C@H]2C(=O)CC(Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1.
What is the InChIKey of (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide?
The InChIKey is VCOHYJMAZDDHSI-ZESTWIIVSA-N. The full InChI is InChI=1S/C38H44N4O6.C38H45N3O6S.C36H42N4O6.C33H43N3O7/c1-25(2)20-30(36(46)38(3)24-48-38)41-37(47)29(21-26-11-13-28(14-12-26)27-8-5-4-6-9-27)22-34(44)32-10-7-19-42(32)35(45)16-15-33(43)31-23-39-17-18-40-31;1-24(2)19-30(36(45)38(4)23-47-38)40-37(46)29(20-26-12-14-28(15-13-26)27-9-6-5-7-10-27)21-33(43)31-11-8-18-41(31)35(44)17-16-32(42)34-22-39-25(3)48-34;1-23(2)17-28(34(44)36(3)22-46-36)39-35(45)27(19-24-10-11-25-7-4-5-8-26(25)18-24)20-32(42)30-9-6-16-40(30)33(43)13-12-31(41)29-21-37-14-15-38-29;1-21(2)17-26(31(40)33(4)20-42-33)34-32(41)24(13-12-23-9-6-5-7-10-23)19-29(38)27-11-8-16-36(27)30(39)15-14-28(37)25-18-22(3)43-35-25/h4-6,8-9,11-14,17-18,23,25,29-30,32H,7,10,15-16,19-22,24H2,1-3H3,(H,41,47);5-7,9-10,12-15,22,24,29-31H,8,11,16-21,23H2,1-4H3,(H,40,46);4-5,7-8,10-11,14-15,18,21,23,27-28,30H,6,9,12-13,16-17,19-20,22H2,1-3H3,(H,39,45);5-7,9-10,18,21,24,26-27H,8,11-17,19-20H2,1-4H3,(H,34,41)/t29-,30+,32+,38-;29?,30-,31-,38+;27-,28+,30+,36-;24-,26+,27+,33-/m1011/s1.
What are the key properties of (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide?
(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide has a molecular weight of 2545.13 g/mol, XLogP of 18.91, 63 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-(2-phenylethyl)butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-[(2S)-1-[4-(2-methyl-1,3-thiazol-5-yl)-4-oxobutanoyl]pyrrolidin-2-yl]-4-oxo-2-[(4-phenylphenyl)methyl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(naphthalen-2-ylmethyl)-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]butanamide;(2R)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-4-[(2S)-1-(4-oxo-4-pyrazin-2-ylbutanoyl)pyrrolidin-2-yl]-2-[(4-phenylphenyl)methyl]butanamide is sourced from PubChem (CID 161261146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).