(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide

C41H52N9O9- — CID 131716024

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide
SMILESCC[C@](C)(N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O.[NH-][C@@H](CC1CCCCC1)C(O)Cc1ccccn1
InChIInChI=1S/C26H29N7O8.C15H23N2O/c1-3-26(2,27)25(37)30-19(11-16-7-5-4-6-8-16)23(34)29-20(24(35)36)12-17-14-31(15-28-17)21-10-9-18(32(38)39)13-22(21)33(40)41;16-14(10-12-6-2-1-3-7-12)15(18)11-13-8-4-5-9-17-13/h4-10,13-15,19-20H,3,11-12,27H2,1-2H3,(H,29,34)(H,30,37)(H,35,36);4-5,8-9,12,14-16,18H,1-3,6-7,10-11H2/q;-1/t19-,20-,26-;14-,15?/m00/s1
InChIKeyQJSUGCBHPXTPTR-IPDHRZSQSA-N
MW814.92 g/mol
LogP5.03
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide

(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide (PubChem CID 131716024) has the molecular formula C41H52N9O9- and a molecular weight of 814.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide
PubChem CID131716024
Molecular FormulaC41H52N9O9-
Molecular Weight814.92 g/mol
Exact Mass814.39
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide
SMILESCC[C@](C)(N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O.[NH-][C@@H](CC1CCCCC1)C(O)Cc1ccccn1
InChIInChI=1S/C26H29N7O8.C15H23N2O/c1-3-26(2,27)25(37)30-19(11-16-7-5-4-6-8-16)23(34)29-20(24(35)36)12-17-14-31(15-28-17)21-10-9-18(32(38)39)13-22(21)33(40)41;16-14(10-12-6-2-1-3-7-12)15(18)11-13-8-4-5-9-17-13/h4-10,13-15,19-20H,3,11-12,27H2,1-2H3,(H,29,34)(H,30,37)(H,35,36);4-5,8-9,12,14-16,18H,1-3,6-7,10-11H2/q;-1/t19-,20-,26-;14-,15?/m00/s1
InChIKeyQJSUGCBHPXTPTR-IPDHRZSQSA-N
XLogP5.03
TPSA282.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.92
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide (CID 131716024) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide is CC[C@](C)(N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O.[NH-][C@@H](CC1CCCCC1)C(O)Cc1ccccn1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide?
The InChIKey is QJSUGCBHPXTPTR-IPDHRZSQSA-N. The full InChI is InChI=1S/C26H29N7O8.C15H23N2O/c1-3-26(2,27)25(37)30-19(11-16-7-5-4-6-8-16)23(34)29-20(24(35)36)12-17-14-31(15-28-17)21-10-9-18(32(38)39)13-22(21)33(40)41;16-14(10-12-6-2-1-3-7-12)15(18)11-13-8-4-5-9-17-13/h4-10,13-15,19-20H,3,11-12,27H2,1-2H3,(H,29,34)(H,30,37)(H,35,36);4-5,8-9,12,14-16,18H,1-3,6-7,10-11H2/q;-1/t19-,20-,26-;14-,15?/m00/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide has a molecular weight of 814.92 g/mol, XLogP of 5.03, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid;[(2S)-1-cyclohexyl-3-hydroxy-4-pyridin-2-ylbutan-2-yl]azanide is sourced from PubChem (CID 131716024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).