tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate

C26H39N3O5 — CID 71598351

IUPACtert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)N1CCOCC1)Cc1ccccc1
InChIInChI=1S/C26H39N3O5/c1-19(2)17-22(28-25(32)34-26(3,4)5)24(31)27-21(18-20-9-7-6-8-10-20)11-12-23(30)29-13-15-33-16-14-29/h6-12,19,21-22H,13-18H2,1-5H3,(H,27,31)(H,28,32)/b12-11+/t21-,22+/m1/s1
InChIKeyCGZUNLIVEZBMBH-LVIAPQIJSA-N
MW473.61 g/mol
LogP3.07
Rot. Bonds9

About tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 71598351) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID71598351
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)N1CCOCC1)Cc1ccccc1
InChIInChI=1S/C26H39N3O5/c1-19(2)17-22(28-25(32)34-26(3,4)5)24(31)27-21(18-20-9-7-6-8-10-20)11-12-23(30)29-13-15-33-16-14-29/h6-12,19,21-22H,13-18H2,1-5H3,(H,27,31)(H,28,32)/b12-11+/t21-,22+/m1/s1
InChIKeyCGZUNLIVEZBMBH-LVIAPQIJSA-N
XLogP3.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.07
H-Bond Donors ≤ 52
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 N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 71598351) is tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](/C=C/C(=O)N1CCOCC1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is CGZUNLIVEZBMBH-LVIAPQIJSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-19(2)17-22(28-25(32)34-26(3,4)5)24(31)27-21(18-20-9-7-6-8-10-20)11-12-23(30)29-13-15-33-16-14-29/h6-12,19,21-22H,13-18H2,1-5H3,(H,27,31)(H,28,32)/b12-11+/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 473.61 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-[[(E,2S)-5-morpholin-4-yl-5-oxo-1-phenylpent-3-en-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 71598351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).