(2S)-2-[[(2S)-2-[[(3S)-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

C52H51N5O6 — CID 45484026

IUPAC(2S)-2-[[(2S)-2-[[(3S)-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
SMILESN[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C52H51N5O6/c53-44(30-38-22-26-41(27-23-38)48(58)54-29-28-35-20-24-40(25-21-35)39-16-8-3-9-17-39)51(61)57-34-43-19-11-10-18-42(43)33-47(57)50(60)55-45(31-36-12-4-1-5-13-36)49(59)56-46(52(62)63)32-37-14-6-2-7-15-37/h1-27,44-47H,28-34,53H2,(H,54,58)(H,55,60)(H,56,59)(H,62,63)/t44-,45-,46-,47-/m0/s1
InChIKeyIEOKCLLMHXVIJQ-GBGBWPTHSA-N
MW842.01 g/mol
LogP5.69
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(3S)-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

(2S)-2-[[(2S)-2-[[(3S)-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 (PubChem CID 45484026) has the molecular formula C52H51N5O6 and a molecular weight of 842.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-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.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S)-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
PubChem CID45484026
Molecular FormulaC52H51N5O6
Molecular Weight842.01 g/mol
Exact Mass841.38
IUPAC Name(2S)-2-[[(2S)-2-[[(3S)-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
SMILESN[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C52H51N5O6/c53-44(30-38-22-26-41(27-23-38)48(58)54-29-28-35-20-24-40(25-21-35)39-16-8-3-9-17-39)51(61)57-34-43-19-11-10-18-42(43)33-47(57)50(60)55-45(31-36-12-4-1-5-13-36)49(59)56-46(52(62)63)32-37-14-6-2-7-15-37/h1-27,44-47H,28-34,53H2,(H,54,58)(H,55,60)(H,56,59)(H,62,63)/t44-,45-,46-,47-/m0/s1
InChIKeyIEOKCLLMHXVIJQ-GBGBWPTHSA-N
XLogP5.69
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.01
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(3S)-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 with MolForge

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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
(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-OH
CID 45484027
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-OH
CID 45484028
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 45484031
(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 45484032
H-4''-carboxamido-2'',6''-dimethylphenylalanine-Tic-Phe-Phe-OH
CID 45484033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-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?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-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 45484026) is (2S)-2-[[(2S)-2-[[(3S)-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.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-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?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-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 is N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-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?
The InChIKey is IEOKCLLMHXVIJQ-GBGBWPTHSA-N. The full InChI is InChI=1S/C52H51N5O6/c53-44(30-38-22-26-41(27-23-38)48(58)54-29-28-35-20-24-40(25-21-35)39-16-8-3-9-17-39)51(61)57-34-43-19-11-10-18-42(43)33-47(57)50(60)55-45(31-36-12-4-1-5-13-36)49(59)56-46(52(62)63)32-37-14-6-2-7-15-37/h1-27,44-47H,28-34,53H2,(H,54,58)(H,55,60)(H,56,59)(H,62,63)/t44-,45-,46-,47-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-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?
(2S)-2-[[(2S)-2-[[(3S)-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 has a molecular weight of 842.01 g/mol, XLogP of 5.69, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S)-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 is sourced from PubChem (CID 45484026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).