(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C48H59N5O6 — CID 71459668

IUPAC(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C48H59N5O6/c1-2-3-4-5-6-7-8-17-28-50-44(54)37-26-24-36(25-27-37)29-40(49)47(57)53-33-39-23-16-15-22-38(39)32-43(53)46(56)51-41(30-34-18-11-9-12-19-34)45(55)52-42(48(58)59)31-35-20-13-10-14-21-35/h9-16,18-27,40-43H,2-8,17,28-33,49H2,1H3,(H,50,54)(H,51,56)(H,52,55)(H,58,59)/t40-,41-,42-,43?/m0/s1
InChIKeyWFQWSOUNVMCTDA-JJJXQQJGSA-N
MW802.03 g/mol
LogP5.92
Rot. Bonds22

About (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 71459668) has the molecular formula C48H59N5O6 and a molecular weight of 802.03 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID71459668
Molecular FormulaC48H59N5O6
Molecular Weight802.03 g/mol
Exact Mass801.45
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C48H59N5O6/c1-2-3-4-5-6-7-8-17-28-50-44(54)37-26-24-36(25-27-37)29-40(49)47(57)53-33-39-23-16-15-22-38(39)32-43(53)46(56)51-41(30-34-18-11-9-12-19-34)45(55)52-42(48(58)59)31-35-20-13-10-14-21-35/h9-16,18-27,40-43H,2-8,17,28-33,49H2,1H3,(H,50,54)(H,51,56)(H,52,55)(H,58,59)/t40-,41-,42-,43?/m0/s1
InChIKeyWFQWSOUNVMCTDA-JJJXQQJGSA-N
XLogP5.92
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.03
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Quinaprilat
CID 107994
Isoquinolinecarboxamide
CID 71457439
H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
(2R,3S)-1-(phenanthrene-3-carbonyl)piperazine-2,3-dicarboxylic Acid
CID 9864550
(2s,3r)-1-(Phenanthren-2-Ylcarbonyl)piperazine-2,3-Dicarboxylic Acid
CID 20811874
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10394326
(S)-2-{[(4R,7S,13S)-13-[(S)-3-(4-Carbamoyl-2,6-dimethyl-phenyl)-2-methyl-propionylamino]-7-(4-fluoro-benzyl)-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carbonyl]-amino}-3-phenyl-propionic acid
CID 25108358
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 44541641
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-Phe-Phe-OH
CID 45484026
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-Phe-OH
CID 45484027
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-OH
CID 45484028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 71459668) is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is CCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is WFQWSOUNVMCTDA-JJJXQQJGSA-N. The full InChI is InChI=1S/C48H59N5O6/c1-2-3-4-5-6-7-8-17-28-50-44(54)37-26-24-36(25-27-37)29-40(49)47(57)53-33-39-23-16-15-22-38(39)32-43(53)46(56)51-41(30-34-18-11-9-12-19-34)45(55)52-42(48(58)59)31-35-20-13-10-14-21-35/h9-16,18-27,40-43H,2-8,17,28-33,49H2,1H3,(H,50,54)(H,51,56)(H,52,55)(H,58,59)/t40-,41-,42-,43?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 802.03 g/mol, XLogP of 5.92, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(decylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71459668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).