(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide

C30H27F3N4O6S — CID 58746729

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H27F3N4O6S/c31-30(32,33)22-12-8-20(9-13-22)16-26(38)35-24(15-18-4-2-1-3-5-18)29(41)36-23(28(34)40)14-19-6-10-21(11-7-19)25-17-27(39)37-44(25,42)43/h1-13,17,23-24H,14-16H2,(H2,34,40)(H,35,38)(H,36,41)(H,37,39)/t23-,24-/m0/s1
InChIKeyQBATVDUEFUNXGP-ZEQRLZLVSA-N
MW628.63 g/mol
LogP1.99
Rot. Bonds11

About (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide

(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide (PubChem CID 58746729) has the molecular formula C30H27F3N4O6S and a molecular weight of 628.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
PubChem CID58746729
Molecular FormulaC30H27F3N4O6S
Molecular Weight628.63 g/mol
Exact Mass628.16
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H27F3N4O6S/c31-30(32,33)22-12-8-20(9-13-22)16-26(38)35-24(15-18-4-2-1-3-5-18)29(41)36-23(28(34)40)14-19-6-10-21(11-7-19)25-17-27(39)37-44(25,42)43/h1-13,17,23-24H,14-16H2,(H2,34,40)(H,35,38)(H,36,41)(H,37,39)/t23-,24-/m0/s1
InChIKeyQBATVDUEFUNXGP-ZEQRLZLVSA-N
XLogP1.99
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.63
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide (CID 58746729) is (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide is NC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide?
The InChIKey is QBATVDUEFUNXGP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H27F3N4O6S/c31-30(32,33)22-12-8-20(9-13-22)16-26(38)35-24(15-18-4-2-1-3-5-18)29(41)36-23(28(34)40)14-19-6-10-21(11-7-19)25-17-27(39)37-44(25,42)43/h1-13,17,23-24H,14-16H2,(H2,34,40)(H,35,38)(H,36,41)(H,37,39)/t23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide has a molecular weight of 628.63 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 58746729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).