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

C50H49N5O6 — CID 71452441

IUPAC(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)NCCc2ccc3ccccc3c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C50H49N5O6/c51-42(28-35-20-23-38(24-21-35)46(56)52-26-25-36-19-22-37-15-7-8-16-39(37)27-36)49(59)55-32-41-18-10-9-17-40(41)31-45(55)48(58)53-43(29-33-11-3-1-4-12-33)47(57)54-44(50(60)61)30-34-13-5-2-6-14-34/h1-24,27,42-45H,25-26,28-32,51H2,(H,52,56)(H,53,58)(H,54,57)(H,60,61)/t42-,43-,44-,45?/m0/s1
InChIKeyCQOAPYWHJVMCBI-FFBMCEGESA-N
MW815.97 g/mol
LogP5.18
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)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-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 71452441) has the molecular formula C50H49N5O6 and a molecular weight of 815.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)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-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID71452441
Molecular FormulaC50H49N5O6
Molecular Weight815.97 g/mol
Exact Mass815.37
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)NCCc2ccc3ccccc3c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C50H49N5O6/c51-42(28-35-20-23-38(24-21-35)46(56)52-26-25-36-19-22-37-15-7-8-16-39(37)27-36)49(59)55-32-41-18-10-9-17-40(41)31-45(55)48(58)53-43(29-33-11-3-1-4-12-33)47(57)54-44(50(60)61)30-34-13-5-2-6-14-34/h1-24,27,42-45H,25-26,28-32,51H2,(H,52,56)(H,53,58)(H,54,57)(H,60,61)/t42-,43-,44-,45?/m0/s1
InChIKeyCQOAPYWHJVMCBI-FFBMCEGESA-N
XLogP5.18
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.97
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)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-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 71452441) is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)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-(2-naphthalen-2-ylethylcarbamoyl)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-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is N[C@@H](Cc1ccc(C(=O)NCCc2ccc3ccccc3c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CQOAPYWHJVMCBI-FFBMCEGESA-N. The full InChI is InChI=1S/C50H49N5O6/c51-42(28-35-20-23-38(24-21-35)46(56)52-26-25-36-19-22-37-15-7-8-16-39(37)27-36)49(59)55-32-41-18-10-9-17-40(41)31-45(55)48(58)53-43(29-33-11-3-1-4-12-33)47(57)54-44(50(60)61)30-34-13-5-2-6-14-34/h1-24,27,42-45H,25-26,28-32,51H2,(H,52,56)(H,53,58)(H,54,57)(H,60,61)/t42-,43-,44-,45?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)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-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 815.97 g/mol, XLogP of 5.18, 16 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-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71452441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).