(2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

C28H30F3N7O9S — CID 168848797

About (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 168848797) has the molecular formula C28H30F3N7O9S and a molecular weight of 697.65 g/mol. Its IUPAC name is (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 168848797
• Molecular Formula: C28H30F3N7O9S
• Molecular Weight: 697.65 g/mol
• Exact Mass: 697.18
• IUPAC Name: (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)Cn1nnc2cccc(SCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c2c1=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C28H30F3N7O9S/c1-14(15-5-7-16(8-6-15)47-28(29,30)31)34-22(40)12-38-26(44)24-18(36-37-38)3-2-4-20(24)48-13-19(25(43)33-11-23(41)42)35-21(39)10-9-17(32)27(45)46/h2-8,14,17,19H,9-13,32H2,1H3,(H,33,43)(H,34,40)(H,35,39)(H,41,42)(H,45,46)/t14-,17-,19?/m0/s1
• InChIKey: BQWJZVGDXZIVHZ-HVPYXXPASA-N
• XLogP: 0.54
• TPSA: 244.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.65
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (CID 168848797) is (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)Cn1nnc2cccc(SCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c2c1=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BQWJZVGDXZIVHZ-HVPYXXPASA-N. The full InChI is InChI=1S/C28H30F3N7O9S/c1-14(15-5-7-16(8-6-15)47-28(29,30)31)34-22(40)12-38-26(44)24-18(36-37-38)3-2-4-20(24)48-13-19(25(43)33-11-23(41)42)35-21(39)10-9-17(32)27(45)46/h2-8,14,17,19H,9-13,32H2,1H3,(H,33,43)(H,34,40)(H,35,39)(H,41,42)(H,45,46)/t14-,17-,19?/m0/s1.

What are the key properties of (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 697.65 g/mol, XLogP of 0.54, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168848797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).