N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C28H28N4O6S — CID 23646521

IUPACN-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESNC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24?/m0/s1
InChIKeyZSFPNCCMRAHJSA-NTZARQNWSA-N
MW548.62 g/mol
LogP1.13
Rot. Bonds10

About N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 23646521) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID23646521
Molecular FormulaC28H28N4O6S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC NameN-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESNC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24?/m0/s1
InChIKeyZSFPNCCMRAHJSA-NTZARQNWSA-N
XLogP1.13
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 9547915
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 23646520
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 23646521) is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is NC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is ZSFPNCCMRAHJSA-NTZARQNWSA-N. The full InChI is InChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24?/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 548.62 g/mol, XLogP of 1.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 23646521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).