benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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

C38H44N6O8 — CID 6478209

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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)N1CCc2cc([N+](=O)[O-])ccc21)CCC(N)=O
InChIInChI=1S/C38H44N6O8/c1-25(2)21-31(42-38(49)52-24-27-11-7-4-8-12-27)37(48)41-32(22-26-9-5-3-6-10-26)36(47)40-29(13-17-34(39)45)14-18-35(46)43-20-19-28-23-30(44(50)51)15-16-33(28)43/h3-12,14-16,18,23,25,29,31-32H,13,17,19-22,24H2,1-2H3,(H2,39,45)(H,40,47)(H,41,48)(H,42,49)/b18-14+/t29-,31-,32-/m0/s1
InChIKeyHVIYSZCRFBWYAO-BAHUSHRSSA-N
MW712.80 g/mol
LogP3.86
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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-(5-nitro-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 6478209) has the molecular formula C38H44N6O8 and a molecular weight of 712.80 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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-(5-nitro-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 CID6478209
Molecular FormulaC38H44N6O8
Molecular Weight712.80 g/mol
Exact Mass712.32
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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)N1CCc2cc([N+](=O)[O-])ccc21)CCC(N)=O
InChIInChI=1S/C38H44N6O8/c1-25(2)21-31(42-38(49)52-24-27-11-7-4-8-12-27)37(48)41-32(22-26-9-5-3-6-10-26)36(47)40-29(13-17-34(39)45)14-18-35(46)43-20-19-28-23-30(44(50)51)15-16-33(28)43/h3-12,14-16,18,23,25,29,31-32H,13,17,19-22,24H2,1-2H3,(H2,39,45)(H,40,47)(H,41,48)(H,42,49)/b18-14+/t29-,31-,32-/m0/s1
InChIKeyHVIYSZCRFBWYAO-BAHUSHRSSA-N
XLogP3.86
TPSA203.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.80
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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-(5-nitro-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-(5-nitro-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 6478209) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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-(5-nitro-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-(5-nitro-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)N1CCc2cc([N+](=O)[O-])ccc21)CCC(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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 HVIYSZCRFBWYAO-BAHUSHRSSA-N. The full InChI is InChI=1S/C38H44N6O8/c1-25(2)21-31(42-38(49)52-24-27-11-7-4-8-12-27)37(48)41-32(22-26-9-5-3-6-10-26)36(47)40-29(13-17-34(39)45)14-18-35(46)43-20-19-28-23-30(44(50)51)15-16-33(28)43/h3-12,14-16,18,23,25,29,31-32H,13,17,19-22,24H2,1-2H3,(H2,39,45)(H,40,47)(H,41,48)(H,42,49)/b18-14+/t29-,31-,32-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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-(5-nitro-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 712.80 g/mol, XLogP of 3.86, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-nitro-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 6478209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).