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

C40H40N4O5S — CID 10233664

IUPAC4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-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](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C40H40N4O5S/c41-33(22-27-18-20-30(21-19-27)40(48)49)36(50)39(47)44-35(24-31-16-9-15-29-14-7-8-17-32(29)31)38(46)43-34(23-26-10-3-1-4-11-26)37(45)42-25-28-12-5-2-6-13-28/h1-21,33-36,50H,22-25,41H2,(H,42,45)(H,43,46)(H,44,47)(H,48,49)/t33-,34-,35-,36-/m0/s1
InChIKeyVBERHRLLEAXAJP-ZYADHFCISA-N
MW688.85 g/mol
LogP4.48
Rot. Bonds15

About 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-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-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (PubChem CID 10233664) has the molecular formula C40H40N4O5S and a molecular weight of 688.85 g/mol. Its IUPAC name is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-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-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
PubChem CID10233664
Molecular FormulaC40H40N4O5S
Molecular Weight688.85 g/mol
Exact Mass688.27
IUPAC Name4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-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](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C40H40N4O5S/c41-33(22-27-18-20-30(21-19-27)40(48)49)36(50)39(47)44-35(24-31-16-9-15-29-14-7-8-17-32(29)31)38(46)43-34(23-26-10-3-1-4-11-26)37(45)42-25-28-12-5-2-6-13-28/h1-21,33-36,50H,22-25,41H2,(H,42,45)(H,43,46)(H,44,47)(H,48,49)/t33-,34-,35-,36-/m0/s1
InChIKeyVBERHRLLEAXAJP-ZYADHFCISA-N
XLogP4.48
TPSA150.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 54.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-naphthalen-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-naphthalen-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-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (CID 10233664) is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-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-naphthalen-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-naphthalen-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](Cc1cccc2ccccc12)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-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The InChIKey is VBERHRLLEAXAJP-ZYADHFCISA-N. The full InChI is InChI=1S/C40H40N4O5S/c41-33(22-27-18-20-30(21-19-27)40(48)49)36(50)39(47)44-35(24-31-16-9-15-29-14-7-8-17-32(29)31)38(46)43-34(23-26-10-3-1-4-11-26)37(45)42-25-28-12-5-2-6-13-28/h1-21,33-36,50H,22-25,41H2,(H,42,45)(H,43,46)(H,44,47)(H,48,49)/t33-,34-,35-,36-/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-naphthalen-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-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid has a molecular weight of 688.85 g/mol, XLogP of 4.48, 15 rotatable bonds, 6 hydrogen bond donors, and 6 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-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is sourced from PubChem (CID 10233664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).