azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid

C30H35N5O8 — CID 126504208

IUPACazane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid
SMILESN.NC(N)=NCCCC(C(=O)O)(C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H32N4O8.H3N/c31-27(32)33-18-10-17-30(25(35)36,26(37)40-19-22-11-4-1-5-12-22)34(28(38)41-20-23-13-6-2-7-14-23)29(39)42-21-24-15-8-3-9-16-24;/h1-9,11-16H,10,17-21H2,(H,35,36)(H4,31,32,33);1H3
InChIKeyVTOOMBCYAALSFG-UHFFFAOYSA-N
MW593.64 g/mol
LogP3.74
Rot. Bonds13

About azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid

azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid (PubChem CID 126504208) has the molecular formula C30H35N5O8 and a molecular weight of 593.64 g/mol. Its IUPAC name is azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid.

Molecular Properties

Compound Nameazane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid
PubChem CID126504208
Molecular FormulaC30H35N5O8
Molecular Weight593.64 g/mol
Exact Mass593.25
IUPAC Nameazane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid
SMILESN.NC(N)=NCCCC(C(=O)O)(C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H32N4O8.H3N/c31-27(32)33-18-10-17-30(25(35)36,26(37)40-19-22-11-4-1-5-12-22)34(28(38)41-20-23-13-6-2-7-14-23)29(39)42-21-24-15-8-3-9-16-24;/h1-9,11-16H,10,17-21H2,(H,35,36)(H4,31,32,33);1H3
InChIKeyVTOOMBCYAALSFG-UHFFFAOYSA-N
XLogP3.74
TPSA218.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate
CID 18665274
3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate
CID 54018943
benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate
CID 57149974
benzyl N-acetyl-N-aminocarbamate
CID 67604274
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 22851684
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid
CID 54023828

Frequently Asked Questions

What is the IUPAC name of azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid?
The IUPAC name of azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid (CID 126504208) is azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid.
What is the SMILES notation for azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid?
The canonical SMILES for azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid is N.NC(N)=NCCCC(C(=O)O)(C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid?
The InChIKey is VTOOMBCYAALSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O8.H3N/c31-27(32)33-18-10-17-30(25(35)36,26(37)40-19-22-11-4-1-5-12-22)34(28(38)41-20-23-13-6-2-7-14-23)29(39)42-21-24-15-8-3-9-16-24;/h1-9,11-16H,10,17-21H2,(H,35,36)(H4,31,32,33);1H3.
What are the key properties of azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid?
azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid has a molecular weight of 593.64 g/mol, XLogP of 3.74, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoic acid is sourced from PubChem (CID 126504208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).