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

C33H43N7O5 — CID 16679634

IUPAC(2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)NCCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C33H43N7O5/c1-4-38(5-2)31-35-23-28(40(6-3)32(43)34-19-18-24-12-8-7-9-13-24)29(37-31)36-27(30(41)42)22-25-14-16-26(17-15-25)45-33(44)39-20-10-11-21-39/h7-9,12-17,23,27H,4-6,10-11,18-22H2,1-3H3,(H,34,43)(H,41,42)(H,35,36,37)/t27-/m0/s1
InChIKeyAWGJFTQNOSRFEP-MHZLTWQESA-N
MW617.75 g/mol
LogP4.80
Rot. Bonds14

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

(2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16679634) has the molecular formula C33H43N7O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID16679634
Molecular FormulaC33H43N7O5
Molecular Weight617.75 g/mol
Exact Mass617.33
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)NCCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C33H43N7O5/c1-4-38(5-2)31-35-23-28(40(6-3)32(43)34-19-18-24-12-8-7-9-13-24)29(37-31)36-27(30(41)42)22-25-14-16-26(17-15-25)45-33(44)39-20-10-11-21-39/h7-9,12-17,23,27H,4-6,10-11,18-22H2,1-3H3,(H,34,43)(H,41,42)(H,35,36,37)/t27-/m0/s1
InChIKeyAWGJFTQNOSRFEP-MHZLTWQESA-N
XLogP4.80
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16679634) is (2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)NCCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is AWGJFTQNOSRFEP-MHZLTWQESA-N. The full InChI is InChI=1S/C33H43N7O5/c1-4-38(5-2)31-35-23-28(40(6-3)32(43)34-19-18-24-12-8-7-9-13-24)29(37-31)36-27(30(41)42)22-25-14-16-26(17-15-25)45-33(44)39-20-10-11-21-39/h7-9,12-17,23,27H,4-6,10-11,18-22H2,1-3H3,(H,34,43)(H,41,42)(H,35,36,37)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 617.75 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-5-[ethyl(2-phenylethylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16679634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).