(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid

C33H51N3O6S — CID 11433527

IUPAC(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid
SMILESCCCCCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
InChIInChI=1S/C33H51N3O6S/c1-6-8-9-10-11-12-15-22(4)27(42-33(41)30(34)21(3)7-2)19-29(37)36-26(31(38)35-23(5)32(39)40)18-24-20-43-28-17-14-13-16-25(24)28/h13-14,16-17,20-23,26-27,30H,6-12,15,18-19,34H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t21-,22-,23-,26-,27-,30+/m0/s1
InChIKeyAPIJNKLHBNEZNL-AVXUEHLJSA-N
MW617.85 g/mol
LogP5.58
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid (PubChem CID 11433527) has the molecular formula C33H51N3O6S and a molecular weight of 617.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid
PubChem CID11433527
Molecular FormulaC33H51N3O6S
Molecular Weight617.85 g/mol
Exact Mass617.35
IUPAC Name(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid
SMILESCCCCCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
InChIInChI=1S/C33H51N3O6S/c1-6-8-9-10-11-12-15-22(4)27(42-33(41)30(34)21(3)7-2)19-29(37)36-26(31(38)35-23(5)32(39)40)18-24-20-43-28-17-14-13-16-25(24)28/h13-14,16-17,20-23,26-27,30H,6-12,15,18-19,34H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t21-,22-,23-,26-,27-,30+/m0/s1
InChIKeyAPIJNKLHBNEZNL-AVXUEHLJSA-N
XLogP5.58
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.85
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 11467633
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 11433150
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 101371353
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid
CID 11490416
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid
CID 11620392
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 11699606
(2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid
CID 11664347
1-(1-benzothiophen-3-yl)heptan-2-amine
CID 115823990
(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide
CID 90823184
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18296659
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
CID 18296599
ethyl (3R)-3-[[(2S)-3-(1-benzothiophen-3-yl)-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
CID 86614716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid (CID 11433527) is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid is CCCCCCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid?
The InChIKey is APIJNKLHBNEZNL-AVXUEHLJSA-N. The full InChI is InChI=1S/C33H51N3O6S/c1-6-8-9-10-11-12-15-22(4)27(42-33(41)30(34)21(3)7-2)19-29(37)36-26(31(38)35-23(5)32(39)40)18-24-20-43-28-17-14-13-16-25(24)28/h13-14,16-17,20-23,26-27,30H,6-12,15,18-19,34H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)/t21-,22-,23-,26-,27-,30+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 617.85 g/mol, XLogP of 5.58, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 11433527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).