tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C23H32N4O5 — CID 6450087

IUPACtert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCNC(=O)CNC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O5/c1-5-24-19(28)15-25-20(29)17(14-16-10-7-6-8-11-16)26-21(30)18-12-9-13-27(18)22(31)32-23(2,3)4/h6-8,10-11,14,18H,5,9,12-13,15H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/b17-14-/t18-/m0/s1
InChIKeyYVPSQTILRMLJPC-DNKLCNGGSA-N
MW444.53 g/mol
LogP1.80
Rot. Bonds7

About tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 6450087) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID6450087
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Nametert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCNC(=O)CNC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O5/c1-5-24-19(28)15-25-20(29)17(14-16-10-7-6-8-11-16)26-21(30)18-12-9-13-27(18)22(31)32-23(2,3)4/h6-8,10-11,14,18H,5,9,12-13,15H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/b17-14-/t18-/m0/s1
InChIKeyYVPSQTILRMLJPC-DNKLCNGGSA-N
XLogP1.80
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 6450087) is tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CCNC(=O)CNC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YVPSQTILRMLJPC-DNKLCNGGSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-5-24-19(28)15-25-20(29)17(14-16-10-7-6-8-11-16)26-21(30)18-12-9-13-27(18)22(31)32-23(2,3)4/h6-8,10-11,14,18H,5,9,12-13,15H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/b17-14-/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(Z)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylprop-1-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 6450087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).