4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid

C39H41N5O5S — CID 73347241

IUPAC4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
SMILESN[C@@H](Cc1ccc(C(=O)O)cc1)[C@H](S)C(=O)N[C@@H](CCn1ccc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C39H41N5O5S/c40-31(23-27-15-17-30(18-16-27)39(48)49)35(50)38(47)42-32(20-22-44-21-19-29-13-7-8-14-34(29)44)37(46)43-33(24-26-9-3-1-4-10-26)36(45)41-25-28-11-5-2-6-12-28/h1-19,21,31-33,35,50H,20,22-25,40H2,(H,41,45)(H,42,47)(H,43,46)(H,48,49)/t31-,32-,33-,35-/m0/s1
InChIKeyIJQIJEYHVNNFIE-TUCRWICHSA-N
MW691.85 g/mol
LogP4.13
Rot. Bonds16

About 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid

4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (PubChem CID 73347241) has the molecular formula C39H41N5O5S and a molecular weight of 691.85 g/mol. Its IUPAC name is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
PubChem CID73347241
Molecular FormulaC39H41N5O5S
Molecular Weight691.85 g/mol
Exact Mass691.28
IUPAC Name4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
SMILESN[C@@H](Cc1ccc(C(=O)O)cc1)[C@H](S)C(=O)N[C@@H](CCn1ccc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C39H41N5O5S/c40-31(23-27-15-17-30(18-16-27)39(48)49)35(50)38(47)42-32(20-22-44-21-19-29-13-7-8-14-34(29)44)37(46)43-33(24-26-9-3-1-4-10-26)36(45)41-25-28-11-5-2-6-12-28/h1-19,21,31-33,35,50H,20,22-25,40H2,(H,41,45)(H,42,47)(H,43,46)(H,48,49)/t31-,32-,33-,35-/m0/s1
InChIKeyIJQIJEYHVNNFIE-TUCRWICHSA-N
XLogP4.13
TPSA155.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 54.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The IUPAC name of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (CID 73347241) is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid.
What is the SMILES notation for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The canonical SMILES for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is N[C@@H](Cc1ccc(C(=O)O)cc1)[C@H](S)C(=O)N[C@@H](CCn1ccc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The InChIKey is IJQIJEYHVNNFIE-TUCRWICHSA-N. The full InChI is InChI=1S/C39H41N5O5S/c40-31(23-27-15-17-30(18-16-27)39(48)49)35(50)38(47)42-32(20-22-44-21-19-29-13-7-8-14-34(29)44)37(46)43-33(24-26-9-3-1-4-10-26)36(45)41-25-28-11-5-2-6-12-28/h1-19,21,31-33,35,50H,20,22-25,40H2,(H,41,45)(H,42,47)(H,43,46)(H,48,49)/t31-,32-,33-,35-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid has a molecular weight of 691.85 g/mol, XLogP of 4.13, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-indol-1-yl-1-oxobutan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is sourced from PubChem (CID 73347241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).