(2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide

C38H41N5O5S2 — CID 23644680

IUPAC(2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide
SMILESNCCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C38H41N5O5S2/c39-23-13-12-21-31(35(44)38-42-30-20-10-11-22-34(30)49-38)40-36(45)32(24-27-14-4-1-5-15-27)41-37(46)33(25-28-16-6-2-7-17-28)43-50(47,48)26-29-18-8-3-9-19-29/h1-11,14-20,22,31-33,43H,12-13,21,23-26,39H2,(H,40,45)(H,41,46)/t31?,32-,33+/m0/s1
InChIKeyBPLWKQREVDBESU-ADIDXWPESA-N
MW711.91 g/mol
LogP4.55
Rot. Bonds18

About (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide

(2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide (PubChem CID 23644680) has the molecular formula C38H41N5O5S2 and a molecular weight of 711.91 g/mol. Its IUPAC name is (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide
PubChem CID23644680
Molecular FormulaC38H41N5O5S2
Molecular Weight711.91 g/mol
Exact Mass711.25
IUPAC Name(2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide
SMILESNCCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C38H41N5O5S2/c39-23-13-12-21-31(35(44)38-42-30-20-10-11-22-34(30)49-38)40-36(45)32(24-27-14-4-1-5-15-27)41-37(46)33(25-28-16-6-2-7-17-28)43-50(47,48)26-29-18-8-3-9-19-29/h1-11,14-20,22,31-33,43H,12-13,21,23-26,39H2,(H,40,45)(H,41,46)/t31?,32-,33+/m0/s1
InChIKeyBPLWKQREVDBESU-ADIDXWPESA-N
XLogP4.55
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.91
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide (CID 23644680) is (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide is NCCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide?
The InChIKey is BPLWKQREVDBESU-ADIDXWPESA-N. The full InChI is InChI=1S/C38H41N5O5S2/c39-23-13-12-21-31(35(44)38-42-30-20-10-11-22-34(30)49-38)40-36(45)32(24-27-14-4-1-5-15-27)41-37(46)33(25-28-16-6-2-7-17-28)43-50(47,48)26-29-18-8-3-9-19-29/h1-11,14-20,22,31-33,43H,12-13,21,23-26,39H2,(H,40,45)(H,41,46)/t31?,32-,33+/m0/s1.
What are the key properties of (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide?
(2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide has a molecular weight of 711.91 g/mol, XLogP of 4.55, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 23644680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).