(2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C25H39N7O6 — CID 10437124

About (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10437124) has the molecular formula C25H39N7O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• PubChem CID: 10437124
• Molecular Formula: C25H39N7O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.30
• IUPAC Name: (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• SMILES: COCCN(CCOC)c1nc(NCC(C)C)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
• InChI: InChI=1S/C25H39N7O6/c1-17(2)16-26-22-28-23(30-24(29-22)32(11-13-36-5)12-14-37-6)27-20(21(33)34)15-18-7-9-19(10-8-18)38-25(35)31(3)4/h7-10,17,20H,11-16H2,1-6H3,(H,33,34)(H2,26,27,28,29,30)/t20-/m0/s1
• InChIKey: NWJOTPDFVLQFJF-FQEVSTJZSA-N
• XLogP: 2.21
• TPSA: 151.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10437124) is (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is COCCN(CCOC)c1nc(NCC(C)C)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The InChIKey is NWJOTPDFVLQFJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H39N7O6/c1-17(2)16-26-22-28-23(30-24(29-22)32(11-13-36-5)12-14-37-6)27-20(21(33)34)15-18-7-9-19(10-8-18)38-25(35)31(3)4/h7-10,17,20H,11-16H2,1-6H3,(H,33,34)(H2,26,27,28,29,30)/t20-/m0/s1.

What are the key properties of (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

(2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 533.63 g/mol, XLogP of 2.21, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10437124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).