(2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

C29H43N7O5 — CID 16678944

About (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16678944) has the molecular formula C29H43N7O5 and a molecular weight of 569.71 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• PubChem CID: 16678944
• Molecular Formula: C29H43N7O5
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.33
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• SMILES: CCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O
• InChI: InChI=1S/C29H43N7O5/c1-6-33(7-2)27-30-20-24(36(10-5)28(39)34(8-3)9-4)25(32-27)31-23(26(37)38)19-21-13-15-22(16-14-21)41-29(40)35-17-11-12-18-35/h13-16,20,23H,6-12,17-19H2,1-5H3,(H,37,38)(H,30,31,32)/t23-/m0/s1
• InChIKey: RROLERMMZPCBCQ-QHCPKHFHSA-N
• XLogP: 4.31
• TPSA: 131.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16678944) is (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The InChIKey is RROLERMMZPCBCQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H43N7O5/c1-6-33(7-2)27-30-20-24(36(10-5)28(39)34(8-3)9-4)25(32-27)31-23(26(37)38)19-21-13-15-22(16-14-21)41-29(40)35-17-11-12-18-35/h13-16,20,23H,6-12,17-19H2,1-5H3,(H,37,38)(H,30,31,32)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

(2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 569.71 g/mol, XLogP of 4.31, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16678944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).