sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide

C98H148F4N13NaO17V3 — CID 160627334

IUPACsodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide
SMILESC.CCCN(C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N)Cc1ccc(F)cc1)[C@@H](Cc1ccc(O)c(C)c1)C(N)=O.CCCN(C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC)[C@@H](Cc1ccc(O)c(C)c1)C(N)=O.CN[C@@H](Cc1ccc(F)cc1)C(=O)N(C)[C@H](C(=O)O)C(C)C.CN[C@@H](Cc1ccc(F)cc1)C(=O)N(C)[C@H](C(=O)OC)C(C)C.CN[C@H](C(=O)OC)C(C)C.[Na+].[OH-].[V].[V].[V]
InChIInChI=1S/C29H41FN4O4.C28H39FN4O4.C17H25FN2O3.C16H23FN2O3.C7H15NO2.CH4.Na.H2O.3V/c1-7-14-34(24(27(31)36)17-21-10-13-25(35)19(4)15-21)29(38)26(18(2)3)33(6)28(37)23(32-5)16-20-8-11-22(30)12-9-20;1-6-13-33(23(26(31)35)16-20-9-12-24(34)18(4)14-20)28(37)25(17(2)3)32(5)27(36)22(30)15-19-7-10-21(29)11-8-19;1-11(2)15(17(22)23-5)20(4)16(21)14(19-3)10-12-6-8-13(18)9-7-12;1-10(2)14(16(21)22)19(4)15(20)13(18-3)9-11-5-7-12(17)8-6-11;1-5(2)6(8-3)7(9)10-4;;;;;;/h8-13,15,18,23-24,26,32,35H,7,14,16-17H2,1-6H3,(H2,31,36);7-12,14,17,22-23,25,34H,6,13,15-16,30H2,1-5H3,(H2,31,35);6-9,11,14-15,19H,10H2,1-5H3;5-8,10,13-14,18H,9H2,1-4H3,(H,21,22);5-6,8H,1-4H3;1H4;;1H2;;;/q;;;;;;+1;;;;/p-1/t23-,24-,26-;22-,23-,25-;14-,15-;13-,14-;6-;;;;;;/m00000....../s1
InChIKeyRHMAHDKGYPPTDJ-QYBBGWHASA-M
MW2032.15 g/mol
LogP6.31
Rot. Bonds42

About sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide

sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide (PubChem CID 160627334) has the molecular formula C98H148F4N13NaO17V3 and a molecular weight of 2032.15 g/mol. Its IUPAC name is sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide.

Molecular Properties

Compound Namesodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide
PubChem CID160627334
Molecular FormulaC98H148F4N13NaO17V3
Molecular Weight2032.15 g/mol
Exact Mass2030.93
IUPAC Namesodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide
SMILESC.CCCN(C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N)Cc1ccc(F)cc1)[C@@H](Cc1ccc(O)c(C)c1)C(N)=O.CCCN(C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC)[C@@H](Cc1ccc(O)c(C)c1)C(N)=O.CN[C@@H](Cc1ccc(F)cc1)C(=O)N(C)[C@H](C(=O)O)C(C)C.CN[C@@H](Cc1ccc(F)cc1)C(=O)N(C)[C@H](C(=O)OC)C(C)C.CN[C@H](C(=O)OC)C(C)C.[Na+].[OH-].[V].[V].[V]
InChIInChI=1S/C29H41FN4O4.C28H39FN4O4.C17H25FN2O3.C16H23FN2O3.C7H15NO2.CH4.Na.H2O.3V/c1-7-14-34(24(27(31)36)17-21-10-13-25(35)19(4)15-21)29(38)26(18(2)3)33(6)28(37)23(32-5)16-20-8-11-22(30)12-9-20;1-6-13-33(23(26(31)35)16-20-9-12-24(34)18(4)14-20)28(37)25(17(2)3)32(5)27(36)22(30)15-19-7-10-21(29)11-8-19;1-11(2)15(17(22)23-5)20(4)16(21)14(19-3)10-12-6-8-13(18)9-7-12;1-10(2)14(16(21)22)19(4)15(20)13(18-3)9-11-5-7-12(17)8-6-11;1-5(2)6(8-3)7(9)10-4;;;;;;/h8-13,15,18,23-24,26,32,35H,7,14,16-17H2,1-6H3,(H2,31,36);7-12,14,17,22-23,25,34H,6,13,15-16,30H2,1-5H3,(H2,31,35);6-9,11,14-15,19H,10H2,1-5H3;5-8,10,13-14,18H,9H2,1-4H3,(H,21,22);5-6,8H,1-4H3;1H4;;1H2;;;/q;;;;;;+1;;;;/p-1/t23-,24-,26-;22-,23-,25-;14-,15-;13-,14-;6-;;;;;;/m00000....../s1
InChIKeyRHMAHDKGYPPTDJ-QYBBGWHASA-M
XLogP6.31
TPSA442.54 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.15
LogP ≤ 56.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide 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 sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide?
The IUPAC name of sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide (CID 160627334) is sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide.
What is the SMILES notation for sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide?
The canonical SMILES for sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide is C.CCCN(C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N)Cc1ccc(F)cc1)[C@@H](Cc1ccc(O)c(C)c1)C(N)=O.CCCN(C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC)[C@@H](Cc1ccc(O)c(C)c1)C(N)=O.CN[C@@H](Cc1ccc(F)cc1)C(=O)N(C)[C@H](C(=O)O)C(C)C.CN[C@@H](Cc1ccc(F)cc1)C(=O)N(C)[C@H](C(=O)OC)C(C)C.CN[C@H](C(=O)OC)C(C)C.[Na+].[OH-].[V].[V].[V].
What is the InChIKey of sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide?
The InChIKey is RHMAHDKGYPPTDJ-QYBBGWHASA-M. The full InChI is InChI=1S/C29H41FN4O4.C28H39FN4O4.C17H25FN2O3.C16H23FN2O3.C7H15NO2.CH4.Na.H2O.3V/c1-7-14-34(24(27(31)36)17-21-10-13-25(35)19(4)15-21)29(38)26(18(2)3)33(6)28(37)23(32-5)16-20-8-11-22(30)12-9-20;1-6-13-33(23(26(31)35)16-20-9-12-24(34)18(4)14-20)28(37)25(17(2)3)32(5)27(36)22(30)15-19-7-10-21(29)11-8-19;1-11(2)15(17(22)23-5)20(4)16(21)14(19-3)10-12-6-8-13(18)9-7-12;1-10(2)14(16(21)22)19(4)15(20)13(18-3)9-11-5-7-12(17)8-6-11;1-5(2)6(8-3)7(9)10-4;;;;;;/h8-13,15,18,23-24,26,32,35H,7,14,16-17H2,1-6H3,(H2,31,36);7-12,14,17,22-23,25,34H,6,13,15-16,30H2,1-5H3,(H2,31,35);6-9,11,14-15,19H,10H2,1-5H3;5-8,10,13-14,18H,9H2,1-4H3,(H,21,22);5-6,8H,1-4H3;1H4;;1H2;;;/q;;;;;;+1;;;;/p-1/t23-,24-,26-;22-,23-,25-;14-,15-;13-,14-;6-;;;;;;/m00000....../s1.
What are the key properties of sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide?
sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide has a molecular weight of 2032.15 g/mol, XLogP of 6.31, 42 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-methylamino]-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-3-methyl-N-propylbutanamide;(2S)-N-[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methyl-N-propylbutanamide;(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoic acid;methane;methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanoate;methyl (2S)-3-methyl-2-(methylamino)butanoate;tris(vanadium);hydroxide is sourced from PubChem (CID 160627334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).