benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate

C31H34N2O4 — CID 155526723

IUPACbenzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESCCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H34N2O4/c1-2-28(34)21-20-27(19-18-24-12-6-3-7-13-24)32-30(35)29(22-25-14-8-4-9-15-25)33-31(36)37-23-26-16-10-5-11-17-26/h3-17,20-21,27,29H,2,18-19,22-23H2,1H3,(H,32,35)(H,33,36)/b21-20+/t27-,29-/m0/s1
InChIKeyGQJMZMGRQIAXFH-WILQCXIPSA-N
MW498.62 g/mol
LogP5.18
Rot. Bonds13

About benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 155526723) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID155526723
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESCCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H34N2O4/c1-2-28(34)21-20-27(19-18-24-12-6-3-7-13-24)32-30(35)29(22-25-14-8-4-9-15-25)33-31(36)37-23-26-16-10-5-11-17-26/h3-17,20-21,27,29H,2,18-19,22-23H2,1H3,(H,32,35)(H,33,36)/b21-20+/t27-,29-/m0/s1
InChIKeyGQJMZMGRQIAXFH-WILQCXIPSA-N
XLogP5.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272
benzyl N-[1-[(1-benzylsulfonyl-5-phenylpent-1-en-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 85183791
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-1-phenylsulfanylhex-1-en-3-yl]amino]propan-2-yl]carbamate
CID 142966827
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155523099

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 155526723) is benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate is CCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is GQJMZMGRQIAXFH-WILQCXIPSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-2-28(34)21-20-27(19-18-24-12-6-3-7-13-24)32-30(35)29(22-25-14-8-4-9-15-25)33-31(36)37-23-26-16-10-5-11-17-26/h3-17,20-21,27,29H,2,18-19,22-23H2,1H3,(H,32,35)(H,33,36)/b21-20+/t27-,29-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 498.62 g/mol, XLogP of 5.18, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 155526723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).