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

C38H39N5O5S — CID 73353324

IUPAC4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-indol-1-yl-1-oxopropan-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](Cn1ccc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C38H39N5O5S/c39-30(21-26-15-17-29(18-16-26)38(47)48)34(49)37(46)42-32(24-43-20-19-28-13-7-8-14-33(28)43)36(45)41-31(22-25-9-3-1-4-10-25)35(44)40-23-27-11-5-2-6-12-27/h1-20,30-32,34,49H,21-24,39H2,(H,40,44)(H,41,45)(H,42,46)(H,47,48)/t30-,31-,32-,34-/m0/s1
InChIKeyNADYYDUIPJSAAB-SUGCFTRWSA-N
MW677.83 g/mol
LogP3.74
Rot. Bonds15

About 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-indol-1-yl-1-oxopropan-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]-3-indol-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (PubChem CID 73353324) has the molecular formula C38H39N5O5S and a molecular weight of 677.83 g/mol. Its IUPAC name is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-indol-1-yl-1-oxopropan-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]-3-indol-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
PubChem CID73353324
Molecular FormulaC38H39N5O5S
Molecular Weight677.83 g/mol
Exact Mass677.27
IUPAC Name4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-indol-1-yl-1-oxopropan-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](Cn1ccc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C38H39N5O5S/c39-30(21-26-15-17-29(18-16-26)38(47)48)34(49)37(46)42-32(24-43-20-19-28-13-7-8-14-33(28)43)36(45)41-31(22-25-9-3-1-4-10-25)35(44)40-23-27-11-5-2-6-12-27/h1-20,30-32,34,49H,21-24,39H2,(H,40,44)(H,41,45)(H,42,46)(H,47,48)/t30-,31-,32-,34-/m0/s1
InChIKeyNADYYDUIPJSAAB-SUGCFTRWSA-N
XLogP3.74
TPSA155.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 53.74
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]-3-indol-1-yl-1-oxopropan-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]-3-indol-1-yl-1-oxopropan-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]-3-indol-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (CID 73353324) is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-indol-1-yl-1-oxopropan-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]-3-indol-1-yl-1-oxopropan-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]-3-indol-1-yl-1-oxopropan-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](Cn1ccc2ccccc21)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]-3-indol-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The InChIKey is NADYYDUIPJSAAB-SUGCFTRWSA-N. The full InChI is InChI=1S/C38H39N5O5S/c39-30(21-26-15-17-29(18-16-26)38(47)48)34(49)37(46)42-32(24-43-20-19-28-13-7-8-14-33(28)43)36(45)41-31(22-25-9-3-1-4-10-25)35(44)40-23-27-11-5-2-6-12-27/h1-20,30-32,34,49H,21-24,39H2,(H,40,44)(H,41,45)(H,42,46)(H,47,48)/t30-,31-,32-,34-/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]-3-indol-1-yl-1-oxopropan-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]-3-indol-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid has a molecular weight of 677.83 g/mol, XLogP of 3.74, 15 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]-3-indol-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is sourced from PubChem (CID 73353324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).