[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid

C62H79N4O10PS2 — CID 5479490

IUPAC[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C62H79N4O10PS2/c1-41(2)55(65-57(67)50(39-78(73,74)61(5,6)7)35-45-32-33-46-26-17-18-28-48(46)34-45)59(69)63-53(36-43-22-13-11-14-23-43)77(71,72)54(37-44-24-15-12-16-25-44)64-60(70)56(42(3)4)66-58(68)51(40-79(75,76)62(8,9)10)38-49-30-21-29-47-27-19-20-31-52(47)49/h11-34,41-42,50-51,53-56H,35-40H2,1-10H3,(H,63,69)(H,64,70)(H,65,67)(H,66,68)(H,71,72)/t50-,51-,53+,54+,55+,56+/m1/s1
InChIKeyRKWCQYBIJXHTSO-OKMWRLITSA-N
MW1135.44 g/mol
LogP9.36
Rot. Bonds24

About [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid

[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid (PubChem CID 5479490) has the molecular formula C62H79N4O10PS2 and a molecular weight of 1135.44 g/mol. Its IUPAC name is [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid.

Molecular Properties

Compound Name[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid
PubChem CID5479490
Molecular FormulaC62H79N4O10PS2
Molecular Weight1135.44 g/mol
Exact Mass1134.50
IUPAC Name[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C62H79N4O10PS2/c1-41(2)55(65-57(67)50(39-78(73,74)61(5,6)7)35-45-32-33-46-26-17-18-28-48(46)34-45)59(69)63-53(36-43-22-13-11-14-23-43)77(71,72)54(37-44-24-15-12-16-25-44)64-60(70)56(42(3)4)66-58(68)51(40-79(75,76)62(8,9)10)38-49-30-21-29-47-27-19-20-31-52(47)49/h11-34,41-42,50-51,53-56H,35-40H2,1-10H3,(H,63,69)(H,64,70)(H,65,67)(H,66,68)(H,71,72)/t50-,51-,53+,54+,55+,56+/m1/s1
InChIKeyRKWCQYBIJXHTSO-OKMWRLITSA-N
XLogP9.36
TPSA221.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.44
LogP ≤ 59.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid?
The IUPAC name of [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid (CID 5479490) is [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid.
What is the SMILES notation for [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid?
The canonical SMILES for [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C.
What is the InChIKey of [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid?
The InChIKey is RKWCQYBIJXHTSO-OKMWRLITSA-N. The full InChI is InChI=1S/C62H79N4O10PS2/c1-41(2)55(65-57(67)50(39-78(73,74)61(5,6)7)35-45-32-33-46-26-17-18-28-48(46)34-45)59(69)63-53(36-43-22-13-11-14-23-43)77(71,72)54(37-44-24-15-12-16-25-44)64-60(70)56(42(3)4)66-58(68)51(40-79(75,76)62(8,9)10)38-49-30-21-29-47-27-19-20-31-52(47)49/h11-34,41-42,50-51,53-56H,35-40H2,1-10H3,(H,63,69)(H,64,70)(H,65,67)(H,66,68)(H,71,72)/t50-,51-,53+,54+,55+,56+/m1/s1.
What are the key properties of [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid?
[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid has a molecular weight of 1135.44 g/mol, XLogP of 9.36, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-[(1S)-1-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]phosphinic acid is sourced from PubChem (CID 5479490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).