benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate

C31H31N5O7 — CID 91328307

IUPACbenzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
SMILES[N-]=[N+]=CC(=O)[C@H](CCCN(C(=O)OCc1ccccc1)C(N)=NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H31N5O7/c32-29(35-30(39)42-21-24-13-6-2-7-14-24)36(31(40)43-22-25-15-8-3-9-16-25)18-10-17-26(27(37)19-34-33)28(38)41-20-23-11-4-1-5-12-23/h1-9,11-16,19,26H,10,17-18,20-22H2,(H2,32,35,39)/t26-/m0/s1
InChIKeyZDEAUTNFQREBGB-SANMLTNESA-N
MW585.62 g/mol
LogP4.29
Rot. Bonds13

About benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate

benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate (PubChem CID 91328307) has the molecular formula C31H31N5O7 and a molecular weight of 585.62 g/mol. Its IUPAC name is benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
PubChem CID91328307
Molecular FormulaC31H31N5O7
Molecular Weight585.62 g/mol
Exact Mass585.22
IUPAC Namebenzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
SMILES[N-]=[N+]=CC(=O)[C@H](CCCN(C(=O)OCc1ccccc1)C(N)=NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H31N5O7/c32-29(35-30(39)42-21-24-13-6-2-7-14-24)36(31(40)43-22-25-15-8-3-9-16-25)18-10-17-26(27(37)19-34-33)28(38)41-20-23-11-4-1-5-12-23/h1-9,11-16,19,26H,10,17-18,20-22H2,(H2,32,35,39)/t26-/m0/s1
InChIKeyZDEAUTNFQREBGB-SANMLTNESA-N
XLogP4.29
TPSA173.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 86738840
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
CID 11146096
benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
CID 91073676
4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
CID 57269509
benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
CID 91299315
(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid
CID 70048513
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate
CID 90704407
benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 21023760
benzyl 3-diazo-2-oxopropanoate
CID 75236887

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate?
The IUPAC name of benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate (CID 91328307) is benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate.
What is the SMILES notation for benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate?
The canonical SMILES for benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate is [N-]=[N+]=CC(=O)[C@H](CCCN(C(=O)OCc1ccccc1)C(N)=NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate?
The InChIKey is ZDEAUTNFQREBGB-SANMLTNESA-N. The full InChI is InChI=1S/C31H31N5O7/c32-29(35-30(39)42-21-24-13-6-2-7-14-24)36(31(40)43-22-25-15-8-3-9-16-25)18-10-17-26(27(37)19-34-33)28(38)41-20-23-11-4-1-5-12-23/h1-9,11-16,19,26H,10,17-18,20-22H2,(H2,32,35,39)/t26-/m0/s1.
What are the key properties of benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate?
benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate has a molecular weight of 585.62 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate is sourced from PubChem (CID 91328307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).