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

C32H41N7O5 — CID 16678636

IUPAC(2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C32H41N7O5/c1-4-37(5-2)30-33-22-27(39(6-3)31(42)34-21-24-12-8-7-9-13-24)28(36-30)35-26(29(40)41)20-23-14-16-25(17-15-23)44-32(43)38-18-10-11-19-38/h7-9,12-17,22,26H,4-6,10-11,18-21H2,1-3H3,(H,34,42)(H,40,41)(H,33,35,36)/t26-/m0/s1
InChIKeyJVVBWVZYFIVRCL-SANMLTNESA-N
MW603.72 g/mol
LogP4.76
Rot. Bonds13

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

(2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16678636) has the molecular formula C32H41N7O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is (2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID16678636
Molecular FormulaC32H41N7O5
Molecular Weight603.72 g/mol
Exact Mass603.32
IUPAC Name(2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C32H41N7O5/c1-4-37(5-2)30-33-22-27(39(6-3)31(42)34-21-24-12-8-7-9-13-24)28(36-30)35-26(29(40)41)20-23-14-16-25(17-15-23)44-32(43)38-18-10-11-19-38/h7-9,12-17,22,26H,4-6,10-11,18-21H2,1-3H3,(H,34,42)(H,40,41)(H,33,35,36)/t26-/m0/s1
InChIKeyJVVBWVZYFIVRCL-SANMLTNESA-N
XLogP4.76
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16678636) is (2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is JVVBWVZYFIVRCL-SANMLTNESA-N. The full InChI is InChI=1S/C32H41N7O5/c1-4-37(5-2)30-33-22-27(39(6-3)31(42)34-21-24-12-8-7-9-13-24)28(36-30)35-26(29(40)41)20-23-14-16-25(17-15-23)44-32(43)38-18-10-11-19-38/h7-9,12-17,22,26H,4-6,10-11,18-21H2,1-3H3,(H,34,42)(H,40,41)(H,33,35,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 603.72 g/mol, XLogP of 4.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[benzylcarbamoyl(ethyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16678636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).