benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate

C26H37N2O6S+ — CID 123227855

IUPACbenzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SC[C@@H]1CCCCCC[C@@H](C(=O)[N+]2(C(=O)OCc3ccccc3)C[C@H](O)CC2C)NC1=O
InChIInChI=1S/C26H36N2O6S/c1-18-14-22(30)15-28(18,26(33)34-16-20-10-6-5-7-11-20)25(32)23-13-9-4-3-8-12-21(24(31)27-23)17-35-19(2)29/h5-7,10-11,18,21-23,30H,3-4,8-9,12-17H2,1-2H3/p+1/t18?,21-,22+,23-,28?/m0/s1
InChIKeyGQQUMFXKFBOVDF-NDCAQWFESA-O
MW505.66 g/mol
LogP3.55
Rot. Bonds5

About benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate

benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 123227855) has the molecular formula C26H37N2O6S+ and a molecular weight of 505.66 g/mol. Its IUPAC name is benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID123227855
Molecular FormulaC26H37N2O6S+
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Namebenzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SC[C@@H]1CCCCCC[C@@H](C(=O)[N+]2(C(=O)OCc3ccccc3)C[C@H](O)CC2C)NC1=O
InChIInChI=1S/C26H36N2O6S/c1-18-14-22(30)15-28(18,26(33)34-16-20-10-6-5-7-11-20)25(32)23-13-9-4-3-8-12-21(24(31)27-23)17-35-19(2)29/h5-7,10-11,18,21-23,30H,3-4,8-9,12-17H2,1-2H3/p+1/t18?,21-,22+,23-,28?/m0/s1
InChIKeyGQQUMFXKFBOVDF-NDCAQWFESA-O
XLogP3.55
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate (CID 123227855) is benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate is CC(=O)SC[C@@H]1CCCCCC[C@@H](C(=O)[N+]2(C(=O)OCc3ccccc3)C[C@H](O)CC2C)NC1=O.
What is the InChIKey of benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is GQQUMFXKFBOVDF-NDCAQWFESA-O. The full InChI is InChI=1S/C26H36N2O6S/c1-18-14-22(30)15-28(18,26(33)34-16-20-10-6-5-7-11-20)25(32)23-13-9-4-3-8-12-21(24(31)27-23)17-35-19(2)29/h5-7,10-11,18,21-23,30H,3-4,8-9,12-17H2,1-2H3/p+1/t18?,21-,22+,23-,28?/m0/s1.
What are the key properties of benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate?
benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-1-[(2S,9R)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 123227855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).