benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C36H42N4O6 — CID 6478186

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)c1ccccc1)CCC(N)=O
InChIInChI=1S/C36H42N4O6/c1-25(2)22-30(40-36(45)46-24-27-14-8-4-9-15-27)35(44)39-31(23-26-12-6-3-7-13-26)34(43)38-29(19-21-33(37)42)18-20-32(41)28-16-10-5-11-17-28/h3-18,20,25,29-31H,19,21-24H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)/b20-18+/t29-,30+,31+/m1/s1
InChIKeyJYSYVLMJGWDBGT-IXASDHARSA-N
MW626.75 g/mol
LogP4.24
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478186) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID6478186
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)c1ccccc1)CCC(N)=O
InChIInChI=1S/C36H42N4O6/c1-25(2)22-30(40-36(45)46-24-27-14-8-4-9-15-27)35(44)39-31(23-26-12-6-3-7-13-26)34(43)38-29(19-21-33(37)42)18-20-32(41)28-16-10-5-11-17-28/h3-18,20,25,29-31H,19,21-24H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)/b20-18+/t29-,30+,31+/m1/s1
InChIKeyJYSYVLMJGWDBGT-IXASDHARSA-N
XLogP4.24
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478186) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)c1ccccc1)CCC(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JYSYVLMJGWDBGT-IXASDHARSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-25(2)22-30(40-36(45)46-24-27-14-8-4-9-15-27)35(44)39-31(23-26-12-6-3-7-13-26)34(43)38-29(19-21-33(37)42)18-20-32(41)28-16-10-5-11-17-28/h3-18,20,25,29-31H,19,21-24H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)/b20-18+/t29-,30+,31+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 626.75 g/mol, XLogP of 4.24, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1,7-dioxo-1-phenylhept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6478186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).