(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

C54H67AlCl2N4O6 — CID 160606873

IUPAC(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)O)C(C)C.CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OCC=C(C)C)C(C)C.C[Al](Cl)Cl
InChIInChI=1S/C29H36N2O3.C24H28N2O3.CH3.Al.2ClH/c1-6-7-12-27(32)31(28(22(4)5)29(33)34-18-17-21(2)3)20-23-13-15-24(16-14-23)26-11-9-8-10-25(26)19-30;1-4-5-10-22(27)26(23(17(2)3)24(28)29)16-18-11-13-19(14-12-18)21-9-7-6-8-20(21)15-25;;;;/h8-11,13-17,22,28H,6-7,12,18,20H2,1-5H3;6-9,11-14,17,23H,4-5,10,16H2,1-3H3,(H,28,29);1H3;;2*1H/q;;;+2;;/p-2/t28-;23-;;;;/m00..../s1
InChIKeyNRPHCKTWDDVYQQ-BVELKEMJSA-L
MW966.04 g/mol
LogP12.71
Rot. Bonds20

About (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (PubChem CID 160606873) has the molecular formula C54H67AlCl2N4O6 and a molecular weight of 966.04 g/mol. Its IUPAC name is (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
PubChem CID160606873
Molecular FormulaC54H67AlCl2N4O6
Molecular Weight966.04 g/mol
Exact Mass964.43
IUPAC Name(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)O)C(C)C.CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OCC=C(C)C)C(C)C.C[Al](Cl)Cl
InChIInChI=1S/C29H36N2O3.C24H28N2O3.CH3.Al.2ClH/c1-6-7-12-27(32)31(28(22(4)5)29(33)34-18-17-21(2)3)20-23-13-15-24(16-14-23)26-11-9-8-10-25(26)19-30;1-4-5-10-22(27)26(23(17(2)3)24(28)29)16-18-11-13-19(14-12-18)21-9-7-6-8-20(21)15-25;;;;/h8-11,13-17,22,28H,6-7,12,18,20H2,1-5H3;6-9,11-14,17,23H,4-5,10,16H2,1-3H3,(H,28,29);1H3;;2*1H/q;;;+2;;/p-2/t28-;23-;;;;/m00..../s1
InChIKeyNRPHCKTWDDVYQQ-BVELKEMJSA-L
XLogP12.71
TPSA151.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.04
LogP ≤ 512.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (CID 160606873) is (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)O)C(C)C.CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OCC=C(C)C)C(C)C.C[Al](Cl)Cl.
What is the InChIKey of (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The InChIKey is NRPHCKTWDDVYQQ-BVELKEMJSA-L. The full InChI is InChI=1S/C29H36N2O3.C24H28N2O3.CH3.Al.2ClH/c1-6-7-12-27(32)31(28(22(4)5)29(33)34-18-17-21(2)3)20-23-13-15-24(16-14-23)26-11-9-8-10-25(26)19-30;1-4-5-10-22(27)26(23(17(2)3)24(28)29)16-18-11-13-19(14-12-18)21-9-7-6-8-20(21)15-25;;;;/h8-11,13-17,22,28H,6-7,12,18,20H2,1-5H3;6-9,11-14,17,23H,4-5,10,16H2,1-3H3,(H,28,29);1H3;;2*1H/q;;;+2;;/p-2/t28-;23-;;;;/m00..../s1.
What are the key properties of (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate has a molecular weight of 966.04 g/mol, XLogP of 12.71, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is sourced from PubChem (CID 160606873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).