(2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide

C37H45F4N7O4 — CID 11693372

About (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide

(2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide (PubChem CID 11693372) has the molecular formula C37H45F4N7O4 and a molecular weight of 727.80 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide
• PubChem CID: 11693372
• Molecular Formula: C37H45F4N7O4
• Molecular Weight: 727.80 g/mol
• Exact Mass: 727.35
• IUPAC Name: (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide
• SMILES: CCOc1ccc(-n2c(C(CCNC(=O)[C@@H](N)CCCN)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C37H45F4N7O4/c1-4-52-26-14-12-25(13-15-26)48-34(45-31-10-6-5-8-27(31)36(48)51)32(17-19-44-35(50)30(43)9-7-18-42)47(21-20-46(2)3)33(49)23-24-11-16-28(29(38)22-24)37(39,40)41/h5-6,8,10-16,22,30,32H,4,7,9,17-21,23,42-43H2,1-3H3,(H,44,50)/t30-,32?/m0/s1
• InChIKey: YJFHKGHNJZXFRN-TZYYSAMKSA-N
• XLogP: 4.19
• TPSA: 148.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.80
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide?

The IUPAC name of (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide (CID 11693372) is (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide.

What is the SMILES notation for (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide?

The canonical SMILES for (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide is CCOc1ccc(-n2c(C(CCNC(=O)[C@@H](N)CCCN)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide?

The InChIKey is YJFHKGHNJZXFRN-TZYYSAMKSA-N. The full InChI is InChI=1S/C37H45F4N7O4/c1-4-52-26-14-12-25(13-15-26)48-34(45-31-10-6-5-8-27(31)36(48)51)32(17-19-44-35(50)30(43)9-7-18-42)47(21-20-46(2)3)33(49)23-24-11-16-28(29(38)22-24)37(39,40)41/h5-6,8,10-16,22,30,32H,4,7,9,17-21,23,42-43H2,1-3H3,(H,44,50)/t30-,32?/m0/s1.

What are the key properties of (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide?

(2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide has a molecular weight of 727.80 g/mol, XLogP of 4.19, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,5-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]pentanamide is sourced from PubChem (CID 11693372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).