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

C31H39N7O5 — CID 16679722

IUPAC(2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)Nc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C31H39N7O5/c1-4-36(5-2)29-32-21-26(38(6-3)30(41)33-23-12-8-7-9-13-23)27(35-29)34-25(28(39)40)20-22-14-16-24(17-15-22)43-31(42)37-18-10-11-19-37/h7-9,12-17,21,25H,4-6,10-11,18-20H2,1-3H3,(H,33,41)(H,39,40)(H,32,34,35)/t25-/m0/s1
InChIKeySECAAPFNALWADD-VWLOTQADSA-N
MW589.70 g/mol
LogP5.08
Rot. Bonds12

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

(2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16679722) has the molecular formula C31H39N7O5 and a molecular weight of 589.70 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID16679722
Molecular FormulaC31H39N7O5
Molecular Weight589.70 g/mol
Exact Mass589.30
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)Nc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C31H39N7O5/c1-4-36(5-2)29-32-21-26(38(6-3)30(41)33-23-12-8-7-9-13-23)27(35-29)34-25(28(39)40)20-22-14-16-24(17-15-22)43-31(42)37-18-10-11-19-37/h7-9,12-17,21,25H,4-6,10-11,18-20H2,1-3H3,(H,33,41)(H,39,40)(H,32,34,35)/t25-/m0/s1
InChIKeySECAAPFNALWADD-VWLOTQADSA-N
XLogP5.08
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16679722) is (2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)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(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)Nc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is SECAAPFNALWADD-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39N7O5/c1-4-36(5-2)29-32-21-26(38(6-3)30(41)33-23-12-8-7-9-13-23)27(35-29)34-25(28(39)40)20-22-14-16-24(17-15-22)43-31(42)37-18-10-11-19-37/h7-9,12-17,21,25H,4-6,10-11,18-20H2,1-3H3,(H,33,41)(H,39,40)(H,32,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 589.70 g/mol, XLogP of 5.08, 12 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(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16679722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).