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

C44H51N5O6 — CID 71455949

IUPAC(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCNC(=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/C44H51N5O6/c1-2-3-4-13-24-46-40(50)33-22-20-32(21-23-33)25-36(45)43(53)49-29-35-19-12-11-18-34(35)28-39(49)42(52)47-37(26-30-14-7-5-8-15-30)41(51)48-38(44(54)55)27-31-16-9-6-10-17-31/h5-12,14-23,36-39H,2-4,13,24-29,45H2,1H3,(H,46,50)(H,47,52)(H,48,51)(H,54,55)/t36-,37-,38-,39?/m0/s1
InChIKeyWVNSYHVZQAASSJ-GLHCAIBUSA-N
MW745.92 g/mol
LogP4.36
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(hexylcarbamoyl)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-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 71455949) has the molecular formula C44H51N5O6 and a molecular weight of 745.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(hexylcarbamoyl)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-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID71455949
Molecular FormulaC44H51N5O6
Molecular Weight745.92 g/mol
Exact Mass745.38
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCNC(=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/C44H51N5O6/c1-2-3-4-13-24-46-40(50)33-22-20-32(21-23-33)25-36(45)43(53)49-29-35-19-12-11-18-34(35)28-39(49)42(52)47-37(26-30-14-7-5-8-15-30)41(51)48-38(44(54)55)27-31-16-9-6-10-17-31/h5-12,14-23,36-39H,2-4,13,24-29,45H2,1H3,(H,46,50)(H,47,52)(H,48,51)(H,54,55)/t36-,37-,38-,39?/m0/s1
InChIKeyWVNSYHVZQAASSJ-GLHCAIBUSA-N
XLogP4.36
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.92
LogP ≤ 54.36
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-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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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-(hexylcarbamoyl)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-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 71455949) is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(hexylcarbamoyl)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-(hexylcarbamoyl)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-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is CCCCCCNC(=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-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is WVNSYHVZQAASSJ-GLHCAIBUSA-N. The full InChI is InChI=1S/C44H51N5O6/c1-2-3-4-13-24-46-40(50)33-22-20-32(21-23-33)25-36(45)43(53)49-29-35-19-12-11-18-34(35)28-39(49)42(52)47-37(26-30-14-7-5-8-15-30)41(51)48-38(44(54)55)27-31-16-9-6-10-17-31/h5-12,14-23,36-39H,2-4,13,24-29,45H2,1H3,(H,46,50)(H,47,52)(H,48,51)(H,54,55)/t36-,37-,38-,39?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(hexylcarbamoyl)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-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 745.92 g/mol, XLogP of 4.36, 18 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-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71455949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).