[[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate

C34H36N3O8S2- — CID 70975718

IUPAC[[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate
SMILESCc1noc(-c2ccc(-c3ccc(C4(CC(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1C(CCCc1ccccc1)OC(=O)NCS(=O)[O-]
InChIInChI=1S/C34H37N3O8S2/c1-23-31(29(44-33(39)35-22-46(40)41)10-6-9-24-7-4-3-5-8-24)32(45-36-23)27-13-11-25(12-14-27)26-15-17-28(18-16-26)34(19-20-34)21-30(38)37-47(2,42)43/h3-5,7-8,11-18,29H,6,9-10,19-22H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/p-1
InChIKeyKHQXAIWLKWAJHI-UHFFFAOYSA-M
MW678.81 g/mol
LogP5.44
Rot. Bonds14

About [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate

[[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate (PubChem CID 70975718) has the molecular formula C34H36N3O8S2- and a molecular weight of 678.81 g/mol. Its IUPAC name is [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate.

Molecular Properties

Compound Name[[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate
PubChem CID70975718
Molecular FormulaC34H36N3O8S2-
Molecular Weight678.81 g/mol
Exact Mass678.19
IUPAC Name[[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate
SMILESCc1noc(-c2ccc(-c3ccc(C4(CC(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1C(CCCc1ccccc1)OC(=O)NCS(=O)[O-]
InChIInChI=1S/C34H37N3O8S2/c1-23-31(29(44-33(39)35-22-46(40)41)10-6-9-24-7-4-3-5-8-24)32(45-36-23)27-13-11-25(12-14-27)26-15-17-28(18-16-26)34(19-20-34)21-30(38)37-47(2,42)43/h3-5,7-8,11-18,29H,6,9-10,19-22H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/p-1
InChIKeyKHQXAIWLKWAJHI-UHFFFAOYSA-M
XLogP5.44
TPSA167.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one
CID 161163838
[(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate
CID 87057778
1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 66577409
ethyl 1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66580085
1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66580084
ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
CID 66578633
ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578355
ethyl 1-[4-[4-[3-methyl-4-(2-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 67479593
1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577258
4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide
CID 70975721
N-cyclopropylsulfonyl-1-[4-[4-[4-(4-hydroxy-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 123361494
ethyl 1-[4-[4-[4-(1,3-diphenylpropylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579431

Frequently Asked Questions

What is the IUPAC name of [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate?
The IUPAC name of [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate (CID 70975718) is [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate.
What is the SMILES notation for [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate?
The canonical SMILES for [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate is Cc1noc(-c2ccc(-c3ccc(C4(CC(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1C(CCCc1ccccc1)OC(=O)NCS(=O)[O-].
What is the InChIKey of [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate?
The InChIKey is KHQXAIWLKWAJHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H37N3O8S2/c1-23-31(29(44-33(39)35-22-46(40)41)10-6-9-24-7-4-3-5-8-24)32(45-36-23)27-13-11-25(12-14-27)26-15-17-28(18-16-26)34(19-20-34)21-30(38)37-47(2,42)43/h3-5,7-8,11-18,29H,6,9-10,19-22H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/p-1.
What are the key properties of [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate?
[[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate has a molecular weight of 678.81 g/mol, XLogP of 5.44, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[5-[4-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]cyclopropyl]phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-4-phenylbutoxy]carbonylamino]methanesulfinate is sourced from PubChem (CID 70975718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).