2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C43H64N6O9 — CID 23196259

IUPAC2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C43H64N6O9/c1-7-9-16-32(44-26-50)38(52)46-34(22-27(3)4)40(54)48-35(24-29-14-12-11-13-15-29)41(55)45-33(17-10-8-2)39(53)47-36(25-30-18-20-31(51)21-19-30)42(56)49-37(43(57)58)23-28(5)6/h11-15,18-21,26-28,32-37,51H,7-10,16-17,22-25H2,1-6H3,(H,44,50)(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H,49,56)(H,57,58)
InChIKeyWNKXRHKETSXFJS-UHFFFAOYSA-N
MW809.02 g/mol
LogP3.27
Rot. Bonds27

About 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 23196259) has the molecular formula C43H64N6O9 and a molecular weight of 809.02 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID23196259
Molecular FormulaC43H64N6O9
Molecular Weight809.02 g/mol
Exact Mass808.47
IUPAC Name2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C43H64N6O9/c1-7-9-16-32(44-26-50)38(52)46-34(22-27(3)4)40(54)48-35(24-29-14-12-11-13-15-29)41(55)45-33(17-10-8-2)39(53)47-36(25-30-18-20-31(51)21-19-30)42(56)49-37(43(57)58)23-28(5)6/h11-15,18-21,26-28,32-37,51H,7-10,16-17,22-25H2,1-6H3,(H,44,50)(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H,49,56)(H,57,58)
InChIKeyWNKXRHKETSXFJS-UHFFFAOYSA-N
XLogP3.27
TPSA232.13 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 53.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 20832988
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10441422
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18490217
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19954246
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 101164813
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18492063
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296817

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 23196259) is 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is CCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WNKXRHKETSXFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N6O9/c1-7-9-16-32(44-26-50)38(52)46-34(22-27(3)4)40(54)48-35(24-29-14-12-11-13-15-29)41(55)45-33(17-10-8-2)39(53)47-36(25-30-18-20-31(51)21-19-30)42(56)49-37(43(57)58)23-28(5)6/h11-15,18-21,26-28,32-37,51H,7-10,16-17,22-25H2,1-6H3,(H,44,50)(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H,49,56)(H,57,58).
What are the key properties of 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 809.02 g/mol, XLogP of 3.27, 27 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23196259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).