(2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide

C27H34ClF3N4O4 — CID 161047683

About (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide

(2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide (PubChem CID 161047683) has the molecular formula C27H34ClF3N4O4 and a molecular weight of 571.04 g/mol. Its IUPAC name is (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide.

Molecular Properties

• Compound Name: (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide
• PubChem CID: 161047683
• Molecular Formula: C27H34ClF3N4O4
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.22
• IUPAC Name: (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide
• SMILES: NCCC(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C27H34ClF3N4O4/c28-20-5-7-24(37)18(14-20)15-25(38)22(13-16-1-3-19(4-2-16)27(29,30)31)35-26(39)21(34)6-8-23(36)17(9-11-32)10-12-33/h1-5,7,14,17,21-22,37H,6,8-13,15,32-34H2,(H,35,39)/t21-,22+/m0/s1
• InChIKey: IERQXWJYGANCLP-FCHUYYIVSA-N
• XLogP: 2.89
• TPSA: 161.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide?

The IUPAC name of (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide (CID 161047683) is (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide.

What is the SMILES notation for (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide?

The canonical SMILES for (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide is NCCC(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cc(Cl)ccc1O.

What is the InChIKey of (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide?

The InChIKey is IERQXWJYGANCLP-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H34ClF3N4O4/c28-20-5-7-24(37)18(14-20)15-25(38)22(13-16-1-3-19(4-2-16)27(29,30)31)35-26(39)21(34)6-8-23(36)17(9-11-32)10-12-33/h1-5,7,14,17,21-22,37H,6,8-13,15,32-34H2,(H,35,39)/t21-,22+/m0/s1.

What are the key properties of (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide?

(2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide has a molecular weight of 571.04 g/mol, XLogP of 2.89, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,8-diamino-6-(2-aminoethyl)-N-[(2R)-4-(5-chloro-2-hydroxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-5-oxooctanamide is sourced from PubChem (CID 161047683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).