N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide

C31H51N7O7 — CID 59271241

IUPACN-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide
SMILESCCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C31H51N7O7/c1-4-5-6-7-11-14-26(40)34-18-24(38-31(45)25(19-39)35-27(41)17-32)30(44)37-23(16-21-12-9-8-10-13-21)29(43)36-22(28(33)42)15-20(2)3/h8-10,12-13,20,22-25,39H,4-7,11,14-19,32H2,1-3H3,(H2,33,42)(H,34,40)(H,35,41)(H,36,43)(H,37,44)(H,38,45)/t22-,23-,24-,25-/m0/s1
InChIKeyBYIRIYOZTXBPOM-QORCZRPOSA-N
MW633.79 g/mol
LogP-0.87
Rot. Bonds22

About N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide

N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide (PubChem CID 59271241) has the molecular formula C31H51N7O7 and a molecular weight of 633.79 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide
PubChem CID59271241
Molecular FormulaC31H51N7O7
Molecular Weight633.79 g/mol
Exact Mass633.38
IUPAC NameN-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide
SMILESCCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C31H51N7O7/c1-4-5-6-7-11-14-26(40)34-18-24(38-31(45)25(19-39)35-27(41)17-32)30(44)37-23(16-21-12-9-8-10-13-21)29(43)36-22(28(33)42)15-20(2)3/h8-10,12-13,20,22-25,39H,4-7,11,14-19,32H2,1-3H3,(H2,33,42)(H,34,40)(H,35,41)(H,36,43)(H,37,44)(H,38,45)/t22-,23-,24-,25-/m0/s1
InChIKeyBYIRIYOZTXBPOM-QORCZRPOSA-N
XLogP-0.87
TPSA234.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 5-0.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide with MolForge

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Related Compounds

ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10532096
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18490161
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18485806
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 25148256

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide?
The IUPAC name of N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide (CID 59271241) is N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide is CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide?
The InChIKey is BYIRIYOZTXBPOM-QORCZRPOSA-N. The full InChI is InChI=1S/C31H51N7O7/c1-4-5-6-7-11-14-26(40)34-18-24(38-31(45)25(19-39)35-27(41)17-32)30(44)37-23(16-21-12-9-8-10-13-21)29(43)36-22(28(33)42)15-20(2)3/h8-10,12-13,20,22-25,39H,4-7,11,14-19,32H2,1-3H3,(H2,33,42)(H,34,40)(H,35,41)(H,36,43)(H,37,44)(H,38,45)/t22-,23-,24-,25-/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide?
N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide has a molecular weight of 633.79 g/mol, XLogP of -0.87, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]octanamide is sourced from PubChem (CID 59271241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).