ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)

C115H176N14O14S4 — CID 162026712

IUPACethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)
SMILESCC.CC.CC.CC.CC.CC.CC(Cc1ccccc1)C(N)=O.CC(Cc1ccccc1)C(N)=O.CC(Cc1ccccc1)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1.COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)Cc2ccccc2)n1)C(C)C.COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)Cc2ccccc2)n1)C(C)C.COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)Cc2ccccc2)n1)C(C)C
InChIInChI=1S/3C21H29N3O3S.C20H27N3O3S.2C10H13NO.6C2H6/c3*1-14(2)18(20(25)27-5)23-21(26)24(4)12-17-13-28-19(22-17)15(3)11-16-9-7-6-8-10-16;1-13(2)17(19(24)25)22-20(26)23(4)11-16-12-27-18(21-16)14(3)10-15-8-6-5-7-9-15;2*1-8(10(11)12)7-9-5-3-2-4-6-9;6*1-2/h3*6-10,13-15,18H,11-12H2,1-5H3,(H,23,26);5-9,12-14,17H,10-11H2,1-4H3,(H,22,26)(H,24,25);2*2-6,8H,7H2,1H3,(H2,11,12);6*1-2H3/t3*15?,18-;14?,17-;;;;;;;;/m0000......../s1
InChIKeyYVLYJWADBSPTKS-DCPUMYGNSA-N
MW2107.02 g/mol
LogP24.08
Rot. Bonds38

About ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)

ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide) (PubChem CID 162026712) has the molecular formula C115H176N14O14S4 and a molecular weight of 2107.02 g/mol. Its IUPAC name is ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide).

Molecular Properties

Compound Nameethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)
PubChem CID162026712
Molecular FormulaC115H176N14O14S4
Molecular Weight2107.02 g/mol
Exact Mass2105.24
IUPAC Nameethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)
SMILESCC.CC.CC.CC.CC.CC.CC(Cc1ccccc1)C(N)=O.CC(Cc1ccccc1)C(N)=O.CC(Cc1ccccc1)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1.COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)Cc2ccccc2)n1)C(C)C.COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)Cc2ccccc2)n1)C(C)C.COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)Cc2ccccc2)n1)C(C)C
InChIInChI=1S/3C21H29N3O3S.C20H27N3O3S.2C10H13NO.6C2H6/c3*1-14(2)18(20(25)27-5)23-21(26)24(4)12-17-13-28-19(22-17)15(3)11-16-9-7-6-8-10-16;1-13(2)17(19(24)25)22-20(26)23(4)11-16-12-27-18(21-16)14(3)10-15-8-6-5-7-9-15;2*1-8(10(11)12)7-9-5-3-2-4-6-9;6*1-2/h3*6-10,13-15,18H,11-12H2,1-5H3,(H,23,26);5-9,12-14,17H,10-11H2,1-4H3,(H,22,26)(H,24,25);2*2-6,8H,7H2,1H3,(H2,11,12);6*1-2H3/t3*15?,18-;14?,17-;;;;;;;;/m0000......../s1
InChIKeyYVLYJWADBSPTKS-DCPUMYGNSA-N
XLogP24.08
TPSA383.30 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.02
LogP ≤ 524.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)?
The IUPAC name of ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide) (CID 162026712) is ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide).
What is the SMILES notation for ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)?
The canonical SMILES for ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide) is CC.CC.CC.CC.CC.CC.CC(Cc1ccccc1)C(N)=O.CC(Cc1ccccc1)C(N)=O.CC(Cc1ccccc1)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1.COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)Cc2ccccc2)n1)C(C)C.COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)Cc2ccccc2)n1)C(C)C.COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)Cc2ccccc2)n1)C(C)C.
What is the InChIKey of ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)?
The InChIKey is YVLYJWADBSPTKS-DCPUMYGNSA-N. The full InChI is InChI=1S/3C21H29N3O3S.C20H27N3O3S.2C10H13NO.6C2H6/c3*1-14(2)18(20(25)27-5)23-21(26)24(4)12-17-13-28-19(22-17)15(3)11-16-9-7-6-8-10-16;1-13(2)17(19(24)25)22-20(26)23(4)11-16-12-27-18(21-16)14(3)10-15-8-6-5-7-9-15;2*1-8(10(11)12)7-9-5-3-2-4-6-9;6*1-2/h3*6-10,13-15,18H,11-12H2,1-5H3,(H,23,26);5-9,12-14,17H,10-11H2,1-4H3,(H,22,26)(H,24,25);2*2-6,8H,7H2,1H3,(H2,11,12);6*1-2H3/t3*15?,18-;14?,17-;;;;;;;;/m0000......../s1.
What are the key properties of ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)?
ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide) has a molecular weight of 2107.02 g/mol, XLogP of 24.08, 38 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide) is sourced from PubChem (CID 162026712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).