benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate

C41H50N6O7 — CID 159377649

IUPACbenzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate
SMILESNNc1ccc(C(=O)NCCCN(CCCCN(CCCCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C41H50N6O7/c42-45-37-23-22-36(29-44-37)39(49)43-24-14-28-47(41(51)54-32-35-19-8-3-9-20-35)27-13-12-26-46(40(50)53-31-34-17-6-2-7-18-34)25-11-10-21-38(48)52-30-33-15-4-1-5-16-33/h1-9,15-20,22-23,29H,10-14,21,24-28,30-32,42H2,(H,43,49)(H,44,45)
InChIKeyLKNDAJYXRBSVSY-UHFFFAOYSA-N
MW738.89 g/mol
LogP6.46
Rot. Bonds22

About benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate

benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate (PubChem CID 159377649) has the molecular formula C41H50N6O7 and a molecular weight of 738.89 g/mol. Its IUPAC name is benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate
PubChem CID159377649
Molecular FormulaC41H50N6O7
Molecular Weight738.89 g/mol
Exact Mass738.37
IUPAC Namebenzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate
SMILESNNc1ccc(C(=O)NCCCN(CCCCN(CCCCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C41H50N6O7/c42-45-37-23-22-36(29-44-37)39(49)43-24-14-28-47(41(51)54-32-35-19-8-3-9-20-35)27-13-12-26-46(40(50)53-31-34-17-6-2-7-18-34)25-11-10-21-38(48)52-30-33-15-4-1-5-16-33/h1-9,15-20,22-23,29H,10-14,21,24-28,30-32,42H2,(H,43,49)(H,44,45)
InChIKeyLKNDAJYXRBSVSY-UHFFFAOYSA-N
XLogP6.46
TPSA165.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-butyl-N-[4-[3-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
CID 123610579
N-[3-(dimethylamino)propyl]-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109154394
N-(3-phenylpropyl)-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764093
5-hydrazinyl-N-(3-phenylpropyl)pyrazine-2-carboxamide
CID 107377524
benzyl 2-[(6-methoxypyridine-3-carbonyl)amino]acetate
CID 27020385
benzyl 5-(dimethylamino)pentanoate
CID 66632292
N-[3-(N-methylanilino)propyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764046
N-[2-(2-fluorophenyl)ethyl]-6-hydrazinylpyridine-3-carboxamide
CID 62236916
benzyl 5-hydroxypentanoate
CID 19788674
ethyl 4-[(6-phenoxypyridine-3-carbonyl)amino]butanoate
CID 87002133
N-ethyl-6-hydrazinylpyridine-3-carboxamide
CID 20734038
acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 159896930

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate?
The IUPAC name of benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate (CID 159377649) is benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate.
What is the SMILES notation for benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate?
The canonical SMILES for benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate is NNc1ccc(C(=O)NCCCN(CCCCN(CCCCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate?
The InChIKey is LKNDAJYXRBSVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O7/c42-45-37-23-22-36(29-44-37)39(49)43-24-14-28-47(41(51)54-32-35-19-8-3-9-20-35)27-13-12-26-46(40(50)53-31-34-17-6-2-7-18-34)25-11-10-21-38(48)52-30-33-15-4-1-5-16-33/h1-9,15-20,22-23,29H,10-14,21,24-28,30-32,42H2,(H,43,49)(H,44,45).
What are the key properties of benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate?
benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate has a molecular weight of 738.89 g/mol, XLogP of 6.46, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]pentanoate is sourced from PubChem (CID 159377649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).