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

C38H45N5O6 — CID 6478177

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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)N1CCc2ccccc21)CCC(N)=O
InChIInChI=1S/C38H45N5O6/c1-26(2)23-31(42-38(48)49-25-28-13-7-4-8-14-28)37(47)41-32(24-27-11-5-3-6-12-27)36(46)40-30(17-19-34(39)44)18-20-35(45)43-22-21-29-15-9-10-16-33(29)43/h3-16,18,20,26,30-32H,17,19,21-25H2,1-2H3,(H2,39,44)(H,40,46)(H,41,47)(H,42,48)/b20-18+/t30-,31-,32-/m0/s1
InChIKeyVPKZDQCAFPDCOV-AOXXHNHHSA-N
MW667.81 g/mol
LogP3.95
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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-(2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478177) has the molecular formula C38H45N5O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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-(2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID6478177
Molecular FormulaC38H45N5O6
Molecular Weight667.81 g/mol
Exact Mass667.34
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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)N1CCc2ccccc21)CCC(N)=O
InChIInChI=1S/C38H45N5O6/c1-26(2)23-31(42-38(48)49-25-28-13-7-4-8-14-28)37(47)41-32(24-27-11-5-3-6-12-27)36(46)40-30(17-19-34(39)44)18-20-35(45)43-22-21-29-15-9-10-16-33(29)43/h3-16,18,20,26,30-32H,17,19,21-25H2,1-2H3,(H2,39,44)(H,40,46)(H,41,47)(H,42,48)/b20-18+/t30-,31-,32-/m0/s1
InChIKeyVPKZDQCAFPDCOV-AOXXHNHHSA-N
XLogP3.95
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.81
LogP ≤ 53.95
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-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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-(2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478177) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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)N1CCc2ccccc21)CCC(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VPKZDQCAFPDCOV-AOXXHNHHSA-N. The full InChI is InChI=1S/C38H45N5O6/c1-26(2)23-31(42-38(48)49-25-28-13-7-4-8-14-28)37(47)41-32(24-27-11-5-3-6-12-27)36(46)40-30(17-19-34(39)44)18-20-35(45)43-22-21-29-15-9-10-16-33(29)43/h3-16,18,20,26,30-32H,17,19,21-25H2,1-2H3,(H2,39,44)(H,40,46)(H,41,47)(H,42,48)/b20-18+/t30-,31-,32-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,3-dihydroindol-1-yl)-1,7-dioxohept-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-(2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 667.81 g/mol, XLogP of 3.95, 16 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-(2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6478177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).