benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide

C26H29IN4O5 — CID 10555608

IUPACbenzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide
SMILESNC(=O)c1cc[n+](CCCC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc1.[I-]
InChIInChI=1S/C26H28N4O5.HI/c27-24(31)22-14-16-30(28-17-22)15-8-7-13-23(25(32)34-18-20-9-3-1-4-10-20)29-26(33)35-19-21-11-5-2-6-12-21;/h1-6,9-12,14,16-17,23H,7-8,13,15,18-19H2,(H2-,27,29,31,33);1H/t23-;/m0./s1
InChIKeyQXVZJHFKZYSVEG-BQAIUKQQSA-N
MW604.45 g/mol
LogP-0.32
Rot. Bonds12

About benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide

benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide (PubChem CID 10555608) has the molecular formula C26H29IN4O5 and a molecular weight of 604.45 g/mol. Its IUPAC name is benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide.

Molecular Properties

Compound Namebenzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide
PubChem CID10555608
Molecular FormulaC26H29IN4O5
Molecular Weight604.45 g/mol
Exact Mass604.12
IUPAC Namebenzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide
SMILESNC(=O)c1cc[n+](CCCC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc1.[I-]
InChIInChI=1S/C26H28N4O5.HI/c27-24(31)22-14-16-30(28-17-22)15-8-7-13-23(25(32)34-18-20-9-3-1-4-10-20)29-26(33)35-19-21-11-5-2-6-12-21;/h1-6,9-12,14,16-17,23H,7-8,13,15,18-19H2,(H2-,27,29,31,33);1H/t23-;/m0./s1
InChIKeyQXVZJHFKZYSVEG-BQAIUKQQSA-N
XLogP-0.32
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.45
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(phenylmethoxycarbonylamino)-4-pyridazin-1-ium-1-ylbutanoate
CID 10530319
benzyl (2S)-6-(3-carbamoylpyrazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate
CID 10698883
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
CID 175154509
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide?
The IUPAC name of benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide (CID 10555608) is benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide.
What is the SMILES notation for benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide?
The canonical SMILES for benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide is NC(=O)c1cc[n+](CCCC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc1.[I-].
What is the InChIKey of benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide?
The InChIKey is QXVZJHFKZYSVEG-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H28N4O5.HI/c27-24(31)22-14-16-30(28-17-22)15-8-7-13-23(25(32)34-18-20-9-3-1-4-10-20)29-26(33)35-19-21-11-5-2-6-12-21;/h1-6,9-12,14,16-17,23H,7-8,13,15,18-19H2,(H2-,27,29,31,33);1H/t23-;/m0./s1.
What are the key properties of benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide?
benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide has a molecular weight of 604.45 g/mol, XLogP of -0.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide is sourced from PubChem (CID 10555608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).