(2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide

C28H35F6N5O4 — CID 159828062

About (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide

(2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide (PubChem CID 159828062) has the molecular formula C28H35F6N5O4 and a molecular weight of 619.61 g/mol. Its IUPAC name is (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide
• PubChem CID: 159828062
• Molecular Formula: C28H35F6N5O4
• Molecular Weight: 619.61 g/mol
• Exact Mass: 619.26
• IUPAC Name: (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide
• SMILES: NCCC(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)CCc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C28H35F6N5O4/c29-27(30,31)19-6-1-18(2-7-19)15-23(24(40)10-5-17-3-8-21(9-4-17)43-28(32,33)34)39-26(42)22(37)16-25(41)38-20(11-13-35)12-14-36/h1-4,6-9,20,22-23H,5,10-16,35-37H2,(H,38,41)(H,39,42)/t22-,23-/m0/s1
• InChIKey: QWFBMUBSIPPGTC-GOTSBHOMSA-N
• XLogP: 2.73
• TPSA: 162.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.61
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide (CID 159828062) is (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide is NCCC(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)CCc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide?

The InChIKey is QWFBMUBSIPPGTC-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H35F6N5O4/c29-27(30,31)19-6-1-18(2-7-19)15-23(24(40)10-5-17-3-8-21(9-4-17)43-28(32,33)34)39-26(42)22(37)16-25(41)38-20(11-13-35)12-14-36/h1-4,6-9,20,22-23H,5,10-16,35-37H2,(H,38,41)(H,39,42)/t22-,23-/m0/s1.

What are the key properties of (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide?

(2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide has a molecular weight of 619.61 g/mol, XLogP of 2.73, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N'-(1,5-diaminopentan-3-yl)-N-[(2S)-3-oxo-5-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]butanediamide is sourced from PubChem (CID 159828062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).