3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate

C34H35N5O10 — CID 18665274

IUPAC3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate
SMILESNC(N)=NCCC[C@@](C(=O)OCc1ccccc1)(C(=O)ON1C(=O)CCC1=O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H35N5O10/c35-31(36)37-20-10-19-34(29(42)46-21-24-11-4-1-5-12-24,30(43)49-39-27(40)17-18-28(39)41)38(32(44)47-22-25-13-6-2-7-14-25)33(45)48-23-26-15-8-3-9-16-26/h1-9,11-16H,10,17-23H2,(H4,35,36,37)/t34-/m1/s1
InChIKeyDDBZNUVAUQZASY-UUWRZZSWSA-N
MW673.68 g/mol
LogP3.11
Rot. Bonds14

About 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate

3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate (PubChem CID 18665274) has the molecular formula C34H35N5O10 and a molecular weight of 673.68 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate
PubChem CID18665274
Molecular FormulaC34H35N5O10
Molecular Weight673.68 g/mol
Exact Mass673.24
IUPAC Name3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate
SMILESNC(N)=NCCC[C@@](C(=O)OCc1ccccc1)(C(=O)ON1C(=O)CCC1=O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H35N5O10/c35-31(36)37-20-10-19-34(29(42)46-21-24-11-4-1-5-12-24,30(43)49-39-27(40)17-18-28(39)41)38(32(44)47-22-25-13-6-2-7-14-25)33(45)48-23-26-15-8-3-9-16-26/h1-9,11-16H,10,17-23H2,(H4,35,36,37)/t34-/m1/s1
InChIKeyDDBZNUVAUQZASY-UUWRZZSWSA-N
XLogP3.11
TPSA210.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.68
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid
CID 126504208
3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate
CID 54018943
1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate
CID 167194469
benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate
CID 57149974
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate
CID 167685003
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
benzyl N-acetyl-N-aminocarbamate
CID 67604274
(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate
CID 122360016
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate (CID 18665274) is 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate is NC(N)=NCCC[C@@](C(=O)OCc1ccccc1)(C(=O)ON1C(=O)CCC1=O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate?
The InChIKey is DDBZNUVAUQZASY-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H35N5O10/c35-31(36)37-20-10-19-34(29(42)46-21-24-11-4-1-5-12-24,30(43)49-39-27(40)17-18-28(39)41)38(32(44)47-22-25-13-6-2-7-14-25)33(45)48-23-26-15-8-3-9-16-26/h1-9,11-16H,10,17-23H2,(H4,35,36,37)/t34-/m1/s1.
What are the key properties of 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate?
3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate has a molecular weight of 673.68 g/mol, XLogP of 3.11, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate is sourced from PubChem (CID 18665274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).