tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C20H34N4O5 — CID 6439226

IUPACtert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCNC(=O)CNC(=O)/C(=C/C(C)C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N4O5/c1-7-21-16(25)12-22-17(26)14(11-13(2)3)23-18(27)15-9-8-10-24(15)19(28)29-20(4,5)6/h11,13,15H,7-10,12H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/b14-11-/t15-/m0/s1
InChIKeyUEYXQTJVUCHDLU-SZGZABIGSA-N
MW410.52 g/mol
LogP1.29
Rot. Bonds7

About tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 6439226) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID6439226
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Nametert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCNC(=O)CNC(=O)/C(=C/C(C)C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N4O5/c1-7-21-16(25)12-22-17(26)14(11-13(2)3)23-18(27)15-9-8-10-24(15)19(28)29-20(4,5)6/h11,13,15H,7-10,12H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/b14-11-/t15-/m0/s1
InChIKeyUEYXQTJVUCHDLU-SZGZABIGSA-N
XLogP1.29
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.29
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)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 6439226) is tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CCNC(=O)CNC(=O)/C(=C/C(C)C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UEYXQTJVUCHDLU-SZGZABIGSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-7-21-16(25)12-22-17(26)14(11-13(2)3)23-18(27)15-9-8-10-24(15)19(28)29-20(4,5)6/h11,13,15H,7-10,12H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/b14-11-/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(Z)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 1.29, 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)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopent-2-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 6439226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).