(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C49H75N7O11 — CID 11423162

IUPAC(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C49H75N7O11/c1-33(2)30-39(47(63)52-38(45(50)61)31-35-22-16-14-17-23-35)53-48(64)44(34(3)57)55-42(59)27-21-13-11-9-7-5-4-6-8-10-12-20-26-41(58)51-37(28-29-43(60)56-67)46(62)54-40(49(65)66)32-36-24-18-15-19-25-36/h14-19,22-25,33-34,37-40,44,57,67H,4-13,20-21,26-32H2,1-3H3,(H2,50,61)(H,51,58)(H,52,63)(H,53,64)(H,54,62)(H,55,59)(H,56,60)(H,65,66)/t34-,37+,38+,39+,40+,44+/m1/s1
InChIKeyGQPFLXXFIBEIJH-PFJUYYOSSA-N
MW938.18 g/mol
LogP3.64
Rot. Bonds35

About (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11423162) has the molecular formula C49H75N7O11 and a molecular weight of 938.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
PubChem CID11423162
Molecular FormulaC49H75N7O11
Molecular Weight938.18 g/mol
Exact Mass937.55
IUPAC Name(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C49H75N7O11/c1-33(2)30-39(47(63)52-38(45(50)61)31-35-22-16-14-17-23-35)53-48(64)44(34(3)57)55-42(59)27-21-13-11-9-7-5-4-6-8-10-12-20-26-41(58)51-37(28-29-43(60)56-67)46(62)54-40(49(65)66)32-36-24-18-15-19-25-36/h14-19,22-25,33-34,37-40,44,57,67H,4-13,20-21,26-32H2,1-3H3,(H2,50,61)(H,51,58)(H,52,63)(H,53,64)(H,54,62)(H,55,59)(H,56,60)(H,65,66)/t34-,37+,38+,39+,40+,44+/m1/s1
InChIKeyGQPFLXXFIBEIJH-PFJUYYOSSA-N
XLogP3.64
TPSA295.45 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.18
LogP ≤ 53.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 3012161
(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
CID 11205304
(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 11309102
(2S)-2-[[(2R)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid
CID 11309075
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 3012120
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 15958540
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 3012137
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
CID 11002177
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-(3-hydroxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22298597
(2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 3012132
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 644336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 11423162) is (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GQPFLXXFIBEIJH-PFJUYYOSSA-N. The full InChI is InChI=1S/C49H75N7O11/c1-33(2)30-39(47(63)52-38(45(50)61)31-35-22-16-14-17-23-35)53-48(64)44(34(3)57)55-42(59)27-21-13-11-9-7-5-4-6-8-10-12-20-26-41(58)51-37(28-29-43(60)56-67)46(62)54-40(49(65)66)32-36-24-18-15-19-25-36/h14-19,22-25,33-34,37-40,44,57,67H,4-13,20-21,26-32H2,1-3H3,(H2,50,61)(H,51,58)(H,52,63)(H,53,64)(H,54,62)(H,55,59)(H,56,60)(H,65,66)/t34-,37+,38+,39+,40+,44+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 938.18 g/mol, XLogP of 3.64, 35 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11423162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).