(3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C34H33N3O4 — CID 45484028

IUPAC(3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C34H33N3O4/c35-30(33(39)37-22-29-9-5-4-8-28(29)21-31(37)34(40)41)20-24-12-16-27(17-13-24)32(38)36-19-18-23-10-14-26(15-11-23)25-6-2-1-3-7-25/h1-17,30-31H,18-22,35H2,(H,36,38)(H,40,41)/t30-,31-/m0/s1
InChIKeySQTZBDCDTXLJJB-CONSDPRKSA-N
MW547.66 g/mol
LogP4.23
Rot. Bonds9

About (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 45484028) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID45484028
Molecular FormulaC34H33N3O4
Molecular Weight547.66 g/mol
Exact Mass547.25
IUPAC Name(3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C34H33N3O4/c35-30(33(39)37-22-29-9-5-4-8-28(29)21-31(37)34(40)41)20-24-12-16-27(17-13-24)32(38)36-19-18-23-10-14-26(15-11-23)25-6-2-1-3-7-25/h1-17,30-31H,18-22,35H2,(H,36,38)(H,40,41)/t30-,31-/m0/s1
InChIKeySQTZBDCDTXLJJB-CONSDPRKSA-N
XLogP4.23
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Quinaprilat
CID 107994
Isoquinolinecarboxamide
CID 71457439
2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
(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-Phe-OH
CID 45484026
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-Phe-OH
CID 45484027
(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 (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 45484028) is (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SQTZBDCDTXLJJB-CONSDPRKSA-N. The full InChI is InChI=1S/C34H33N3O4/c35-30(33(39)37-22-29-9-5-4-8-28(29)21-31(37)34(40)41)20-24-12-16-27(17-13-24)32(38)36-19-18-23-10-14-26(15-11-23)25-6-2-1-3-7-25/h1-17,30-31H,18-22,35H2,(H,36,38)(H,40,41)/t30-,31-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 547.66 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 45484028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).