2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane

C37H52N8O12 — CID 171340974

IUPAC2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane
SMILESCC(C)CC(NC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.N
InChIInChI=1S/C37H49N7O12.H3N/c1-20(2)14-25(35(53)43-27(17-30(46)47)36(54)44-28(37(55)56)18-31(48)49)41-29(45)19-39-32(50)21(3)40-34(52)26(16-23-12-8-5-9-13-23)42-33(51)24(38)15-22-10-6-4-7-11-22;/h4-13,20-21,24-28H,14-19,38H2,1-3H3,(H,39,50)(H,40,52)(H,41,45)(H,42,51)(H,43,53)(H,44,54)(H,46,47)(H,48,49)(H,55,56);1H3
InChIKeyMWLBVHZSLALYTN-UHFFFAOYSA-N
MW800.87 g/mol
LogP-1.40
Rot. Bonds23

About 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane

2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane (PubChem CID 171340974) has the molecular formula C37H52N8O12 and a molecular weight of 800.87 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane
PubChem CID171340974
Molecular FormulaC37H52N8O12
Molecular Weight800.87 g/mol
Exact Mass800.37
IUPAC Name2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane
SMILESCC(C)CC(NC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.N
InChIInChI=1S/C37H49N7O12.H3N/c1-20(2)14-25(35(53)43-27(17-30(46)47)36(54)44-28(37(55)56)18-31(48)49)41-29(45)19-39-32(50)21(3)40-34(52)26(16-23-12-8-5-9-13-23)42-33(51)24(38)15-22-10-6-4-7-11-22;/h4-13,20-21,24-28H,14-19,38H2,1-3H3,(H,39,50)(H,40,52)(H,41,45)(H,42,51)(H,43,53)(H,44,54)(H,46,47)(H,48,49)(H,55,56);1H3
InChIKeyMWLBVHZSLALYTN-UHFFFAOYSA-N
XLogP-1.40
TPSA347.52 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 5-1.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10124342
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10191617
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11513602
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10418166
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 15953367
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10307155
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18299598
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
(2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-4-methylpentanamide
CID 5487615
(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 10210353

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane?
The IUPAC name of 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane (CID 171340974) is 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane.
What is the SMILES notation for 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane?
The canonical SMILES for 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane is CC(C)CC(NC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.N.
What is the InChIKey of 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane?
The InChIKey is MWLBVHZSLALYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O12.H3N/c1-20(2)14-25(35(53)43-27(17-30(46)47)36(54)44-28(37(55)56)18-31(48)49)41-29(45)19-39-32(50)21(3)40-34(52)26(16-23-12-8-5-9-13-23)42-33(51)24(38)15-22-10-6-4-7-11-22;/h4-13,20-21,24-28H,14-19,38H2,1-3H3,(H,39,50)(H,40,52)(H,41,45)(H,42,51)(H,43,53)(H,44,54)(H,46,47)(H,48,49)(H,55,56);1H3.
What are the key properties of 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane?
2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane has a molecular weight of 800.87 g/mol, XLogP of -1.40, 23 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane is sourced from PubChem (CID 171340974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).